methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{4-[7-(benzyloxy)-4-oxo-4H-chromen-3-yl]phenoxy}oxane-2-carboxylate

• ChemBase ID: 161475
• Molecular Formular: C35H32O13
• Molecular Mass: 660.62078
• Monoisotopic Mass: 660.18429108
• SMILES: c1(ccc2c(c1)occ(c2=O)c1ccc(cc1)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)OCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)ccc(c3)OCc2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C35H32O13/c1-19(36)44-30-31(45-20(2)37)33(46-21(3)38)35(48-32(30)34(40)41-4)47-24-12-10-23(11-13-24)27-18-43-28-16-25(14-15-26(28)29(27)39)42-17-22-8-6-5-7-9-22/h5-16,18,30-33,35H,17H2,1-4H3/t30-,31-,32-,33+,35+/m0/s1
• InChIKey: KVBFNXMTAYTCPB-MNYCWKMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{4-[7-(benzyloxy)-4-oxo-4H-chromen-3-yl]phenoxy}oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{4-[7-(benzyloxy)-4-oxochromen-3-yl]phenoxy}oxane-2-carboxylate
• Synonyms: 3-(4-Benzyloxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 4’-β-D-Glucopyranosiduronic Acid Methyl Ester 2,3,4-Triacetate; 7-O-Benzyl Daidzein 4'-Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester

Database IDs

• PubChem SID: 162255610
• PubChem CID: 71313798

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 4.1222816
• LogD (pH = 7.4): 4.1222816
• Log P: 4.1222816
• Molar Refractivity: 163.0323 cm^3
• Polarizability: 65.16026 Å^3
• Polar Surface Area: 159.19 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - B234545

Protected Daidzein metabolite.