(3R,3aR,6R,6aR)-6-[(4-{[4-(acryloyloxy)benzoyl]oxy}-3-methoxybenzoyl)oxy]hexahydrofuro[3,2-b]furan-3-yl 4-{[4-(acryloyloxy)benzoyl]oxy}-3-methoxybenzoate (CED0161605)

Record Information
Version1.0
Creation Date2016-06-03 12:27:12 UTC
Update Date2026-09-01 00:59:39 UTC
Accession NumberCHEM044653
Identification
Common Name(3R,3aR,6R,6aR)-6-[(4-{[4-(acryloyloxy)benzoyl]oxy}-3-methoxybenzoyl)oxy]hexahydrofuro[3,2-b]furan-3-yl 4-{[4-(acryloyloxy)benzoyl]oxy}-3-methoxybenzoate
ClassSmall Molecule
Description
(3R,3aR,6R,6aR)-6-[(4-{[4-(acryloyloxy)benzoyl]oxy}-3-methoxybenzoyl)oxy]hexahydrofuro[3,2-b]furan-3-yl 4-{[4-(acryloyloxy)benzoyl]oxy}-3-methoxybenzoate belongs to the depsides and depsidones, a class of phenylpropanoids and polyketides within the organic compounds. With an average molecular weight of 794.72 g/mol, (3R,3aR,6R,6aR)-6-[(4-{[4-(acryloyloxy)benzoyl]oxy}-3-methoxybenzoyl)oxy]hexahydrofuro[3,2-b]furan-3-yl 4-{[4-(acryloyloxy)benzoyl]oxy}-3-methoxybenzoate is a heavy molecule. This compound has the chemical formula C42H34O16. It has been found in drinking water and water supply, with the recorded exposure route being oral.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3R,3AR,6R,6ar)-6-{3-methoxy-4-[4-(prop-2-enoyloxy)benzoyloxy]benzoyloxy}-hexahydrofuro[3,2-b]furan-3-yl 3-methoxy-4-[4-(prop-2-enoyloxy)benzoyloxy]benzoic acidGenerator
Chemical FormulaC42H34O16
Average Molecular Mass794.718 g/mol
Monoisotopic Mass794.185 g/mol
CAS Registry Number1174050-26-0
IUPAC Name(3R,3aR,6R,6aR)-6-{3-methoxy-4-[4-(prop-2-enoyloxy)benzoyloxy]benzoyloxy}-hexahydrofuro[3,2-b]furan-3-yl 3-methoxy-4-[4-(prop-2-enoyloxy)benzoyloxy]benzoate
Traditional Name(3R,3aR,6R,6aR)-6-{3-methoxy-4-[4-(prop-2-enoyloxy)benzoyloxy]benzoyloxy}-hexahydrofuro[3,2-b]furan-3-yl 3-methoxy-4-[4-(prop-2-enoyloxy)benzoyloxy]benzoate
SMILES[H][C@]1(CO[C@]2([H])[C@@]([H])(CO[C@]12[H])OC(=O)C1=CC(OC)=C(OC(=O)C2=CC=C(OC(=O)C=C)C=C2)C=C1)OC(=O)C1=CC(OC)=C(OC(=O)C2=CC=C(OC(=O)C=C)C=C2)C=C1
InChI IdentifierInChI=1S/C42H34O16/c1-5-35(43)53-27-13-7-23(8-14-27)39(45)55-29-17-11-25(19-31(29)49-3)41(47)57-33-21-51-38-34(22-52-37(33)38)58-42(48)26-12-18-30(32(20-26)50-4)56-40(46)24-9-15-28(16-10-24)54-36(44)6-2/h5-20,33-34,37-38H,1-2,21-22H2,3-4H3/t33-,34-,37-,38-/m1/s1
InChI KeyRCXJSWHFNRJVJP-MYZQXJPJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDepsides and depsidones
Sub ClassNot Available
Direct ParentDepsides and depsidones
Alternative Parents
Substituents
  • Depside backbone
  • Hexacarboxylic acid or derivatives
  • M-methoxybenzoic acid or derivatives
  • Phenol ester
  • Isosorbide
  • Benzoate ester
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Furofuran
  • Benzoyl
  • Anisole
  • Alkyl aryl ether
  • Acrylic acid ester
  • Benzenoid
  • Monocyclic benzene moiety
  • Acrylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Properties
PropertyValueSource
Water Solubility0.00045 g/LALOGPS
logP4.86ALOGPS
logP7.79ChemAxon
logS-6.2ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area194.72 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity199.12 m³·mol⁻¹ChemAxon
Polarizability81.42 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0kdj-5414403900-cc9d8d10e30c2b0888c8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6r-9523302400-5bccccef0b8435922a6aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05i0-6922202100-2b33fe1c2c11fd491757Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-2405300900-c000a9dff1a7036db78bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-3439100400-e5f4c0308a35b3798c17Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-3639000000-57cc3a65f5f222fa2cc8Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Ubiquitin-conjugating enzyme E2 D3 structureClick to view 3D structureUbiquitin-conjugating enzyme E2 D3P61077HumansPredicted (SEA)0.934191
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)412.912
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)689.588
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)951.473
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)782.618
Broad substrate specificity ATP-binding cassette transporter ABCG2 structureClick to view 3D structureBroad substrate specificity ATP-binding cassette transporter ABCG2Q9UNQ0HumansPredicted (SEA)400.379
Coagulation factor XII structureClick to view 3D structureCoagulation factor XIIP00748HumansPredicted (SEA)359.819
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)1030.02
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)2857.14
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)806.051
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)423.811
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)942.754
Click to view 3D structureMitochondrial import inner membrane translocase subunit TIM10P87108Saccharomyces cerevisiae S288cPredicted (SEA)152.507
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)610.104
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)1322.11
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)1087.79
Retinoic acid receptor gamma structureClick to view 3D structureRetinoic acid receptor gammaP13631HumansPredicted (SEA)86.3348
Retinoic acid receptor beta structureClick to view 3D structureRetinoic acid receptor betaP10826HumansPredicted (SEA)77.0707
Retinoic acid receptor alpha structureClick to view 3D structureRetinoic acid receptor alphaP10276HumansPredicted (SEA)107.121
Click to view 3D structurePhosphodiesterase 4AO77823Sus scrofaPredicted (SEA)60.7224
Mitogen-activated protein kinase 8 structureClick to view 3D structureMitogen-activated protein kinase 8P45983HumansPredicted (SEA)2862.52
3',5'-cyclic-AMP phosphodiesterase 4D structureClick to view 3D structure3',5'-cyclic-AMP phosphodiesterase 4DQ08499HumansPredicted (SEA)471.066
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)1824.79
Serine protease 1 structureClick to view 3D structureSerine protease 1P07477HumansPredicted (SEA)513.338
Plasminogen structureClick to view 3D structurePlasminogenP00747HumansPredicted (SEA)776.935
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID66690863
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References