(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 (CHEM044653)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:27:12 UTC
Update Date2016-11-09 01:23:11 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
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
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
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot 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
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0kdj-5414403900-cc9d8d10e30c2b0888c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9523302400-5bccccef0b8435922a6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i0-6922202100-2b33fe1c2c11fd491757Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2405300900-c000a9dff1a7036db78bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-3439100400-e5f4c0308a35b3798c17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-3639000000-57cc3a65f5f222fa2cc8Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
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 ReferencesNot Available