(3Aalpha,4beta,6aalpha)-Hexahydro-4-(hydroxymethyl)-2H-cyclopenta(b)furan-2-one (CED0100690)

Record Information
Version1.0
Creation Date2026-04-04 12:48:26 UTC
Update Date2026-05-20 19:05:34 UTC
Accession NumberCHEM074547
Identification
Common Name(3Aalpha,4beta,6aalpha)-Hexahydro-4-(hydroxymethyl)-2H-cyclopenta(b)furan-2-one
ClassSmall Molecule
Description
(3Aalpha,4beta,6aalpha)-Hexahydro-4-(hydroxymethyl)-2H-cyclopenta(b)furan-2-one belongs to the gamma butyrolactones, a subclass of lactones within the organic compounds. This organoheterocyclic compound has the formula C8H12O3 and an average molecular weight of 156.18 g/mol. It is found in or released from one recorded source: indoor air, dust, and atmospheric transport. The recorded exposure route for this substance is inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H12O3
Average Molecular Mass156.181 g/mol
Monoisotopic Mass156.079 g/mol
CAS Registry Number71116-15-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESOC[C@H]1CC[C@H]2OC(=O)C[C@@H]12
InChI IdentifierInChI=1S/C8H12O3/c9-4-5-1-2-7-6(5)3-8(10)11-7/h5-7,9H,1-4H2/t5-,6+,7-/m1/s1
InChI KeyRLXGPZUNVLXZNQ-DSYKOEDSSA-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
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2544.0Log mg/kg[1400:4500]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
19Indoor airAir, dust & atmospheric transportNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureBeta-lactamase SHV-55Q4TVR4Klebsiella pneumoniaePredicted (SEA)0.856341
Thymidine kinase, cytosolic structureClick to view 3D structureThymidine kinase, cytosolicP04183HumansPredicted (SEA)9.03051
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11 structureClick to view 3D structureNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11Q8HXG6Bos taurusPredicted (SEA)9.41976
Threonyl-tRNA synthase structureClick to view 3D structureThreonyl-tRNA synthaseG3FIN0Phytophthora sojaePredicted (SEA)0.233548
Click to view 3D structureSerine-threonine protein phosphatase 2A regulatory subunitQ8AWE3Gallus gallusPredicted (SEA)6.07224
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)3797.56
Cytidine deaminase structureClick to view 3D structureCytidine deaminaseP32320HumansPredicted (SEA)43.907
Click to view 3D structureThymidine kinaseP06479Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)Predicted (SEA)42.2721
Click to view 3D structureThymidine kinase 2D3ZGQ2Rattus norvegicusPredicted (SEA)210.193
Transcriptional activator protein LasR structureClick to view 3D structureTranscriptional activator protein LasRP25084Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)129.541
Click to view 3D structureClass D beta-lactamaseQ50H31Brachyspira pilosicoliPredicted (SEA)2.41333
Click to view 3D structureBeta-lactamaseQ670S6Pseudomonas luteolaPredicted (SEA)2.41333
Click to view 3D structureBeta-lactamase SHV-72A0ZX81Klebsiella pneumoniaePredicted (SEA)2.41333
Click to view 3D structureBeta-lactamase TEM-125Q6GWS8Escherichia coliPredicted (SEA)2.41333
Click to view 3D structureExtended-spectrum beta-lactamase CTX-M-53Q2XPY6Salmonella enterica subsp. enterica serovar WesthamptonPredicted (SEA)2.41333
Click to view 3D structureGil1A4KCT8Citrobacter gilleniiPredicted (SEA)2.41333
Beta-lactamase structureClick to view 3D structureBeta-lactamaseQ9EXV5Escherichia coliPredicted (SEA)2.41333
Reverse transcriptase/RNaseH structureClick to view 3D structureReverse transcriptase/RNaseHQ72547Human immunodeficiency virus 1Predicted (SEA)2216.76
Protein phosphatase 1B structureClick to view 3D structureProtein phosphatase 1BO75688HumansPredicted (SEA)0.389246
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)1758.46
Click to view 3D structureThymidine kinaseA3RLP8Macacine herpesvirus 1Predicted (SEA)11.2103
Protein kinase C delta type structureClick to view 3D structureProtein kinase C delta typeQ05655HumansPredicted (SEA)7147.88
Protein kinase C gamma type structureClick to view 3D structureProtein kinase C gamma typeP05129HumansPredicted (SEA)7006.9
Click to view 3D structureTranscriptional activator protein LuxRP12746Aliivibrio fischeriPredicted (SEA)315.289
Beta-lactamase bla(BEL1) structureClick to view 3D structureBeta-lactamase bla(BEL1)Q3SAW3Pseudomonas aeruginosaPredicted (SEA)3.50322
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available