[(3s,3ar,6r,6ar)-6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octanoate (CED0284162)

Record Information
Version1.0
Creation Date2026-08-30 15:12:36 UTC
Update Date2026-08-30 15:12:36 UTC
SynCED IDCED0284162
Secondary Accession Numbers
  • CHEM329575
Identification
Common Name[(3s,3ar,6r,6ar)-6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octanoate
ClassSmall Molecule
Description
[(3s,3ar,6r,6ar)-6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octanoate is a chemical compound with the formula C22H38O6. It has an average molecular weight of 398.50 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC22H38O6
Average Molecular MassNot Available
Monoisotopic Mass398.267 g/mol
CAS Registry Number64896-70-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCCC(=O)OC1COC2C1OCC2OC(=O)CCCCCCC
InChI IdentifierInChI=1S/C22H38O6/c1-3-5-7-9-11-13-19(23)27-17-15-25-22-18(16-26-21(17)22)28-20(24)14-12-10-8-6-4-2/h17-18,21-22H,3-16H2,1-2H3/t17-,18+,21-,22-/m1/s1
InChI KeyBIOGOMUNGWOQHV-GMQQQROESA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
6478.0 Log mg/kg [3600:12000]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.361
Applicability Domain
0.382
Statistical Significance
0.003
Supporting Reference Compounds
197
E-value
23.6662
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.359
Applicability Domain
0.382
Statistical Significance
0.0044
Supporting Reference Compounds
127
E-value
34.3315
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.358
Applicability Domain
0.382
Statistical Significance
0.0013
Supporting Reference Compounds
21
E-value
9.809
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.396
Statistical Significance
0.0034
Supporting Reference Compounds
102
E-value
26.5466
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.511
Statistical Significance
0.0062
Supporting Reference Compounds
258
E-value
48.4222
Click to view 3D structureCarnitine palmitoyltransferase 1AQ9MYX2Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.349
Statistical Significance
2.00e-05
Supporting Reference Compounds
2
E-value
0.155698
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
0.382
Statistical Significance
0.0041
Supporting Reference Compounds
89
E-value
32.2296
Platelet glycoprotein 4 structureClick to view 3D structurePlatelet glycoprotein 4P16671HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.339
Statistical Significance
1.30e-04
Supporting Reference Compounds
1
E-value
1.01204
Transcriptional activator protein LasR structureClick to view 3D structureTranscriptional activator protein LasRP25084Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.362
Statistical Significance
1.40e-04
Supporting Reference Compounds
12
E-value
1.08989
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.333
Statistical Significance
1.80e-04
Supporting Reference Compounds
1
E-value
1.40129
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.333
Statistical Significance
2.90e-04
Supporting Reference Compounds
1
E-value
2.25763
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.327
Applicability Domain
0.382
Statistical Significance
0.0098
Supporting Reference Compounds
192
E-value
76.5258
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)
Prediction Confidence Score
0.321
Applicability Domain
0.327
Statistical Significance
9.00e-04
Supporting Reference Compounds
21
E-value
7.00643
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.321
Applicability Domain
0.382
Statistical Significance
8.10e-04
Supporting Reference Compounds
15
E-value
6.30579
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.327
Statistical Significance
0.0013
Supporting Reference Compounds
40
E-value
10.1204
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.35
Statistical Significance
0.0065
Supporting Reference Compounds
104
E-value
50.5241
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.342
Statistical Significance
0.01
Supporting Reference Compounds
106
E-value
77.7714
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)
Prediction Confidence Score
0.314
Applicability Domain
0.327
Statistical Significance
0.0011
Supporting Reference Compounds
31
E-value
8.48557
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.35
Statistical Significance
0.0124
Supporting Reference Compounds
200
E-value
96.533
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.32
Statistical Significance
9.00e-04
Supporting Reference Compounds
30
E-value
7.00643
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.342
Statistical Significance
6.30e-04
Supporting Reference Compounds
40
E-value
4.9045
Guanine nucleotide-binding protein G(i) subunit alpha-1 structureClick to view 3D structureGuanine nucleotide-binding protein G(i) subunit alpha-1P63096HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.319
Statistical Significance
1.30e-04
Supporting Reference Compounds
2
E-value
1.01204
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.35
Statistical Significance
0.011
Supporting Reference Compounds
175
E-value
85.712
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.35
Statistical Significance
0.0055
Supporting Reference Compounds
83
E-value
43.0506
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.308
Applicability Domain
0.382
Statistical Significance
0.0145
Supporting Reference Compounds
149
E-value
113.193
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available