methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(4-{2-[4-(benzyloxy)phenyl]propan-2-yl}phenoxy)oxane-2-carboxylate

• ChemBase ID: 161447
• Molecular Formular: C35H38O11
• Molecular Mass: 634.66962
• Monoisotopic Mass: 634.24141204
• SMILES: c1(C(c2ccc(cc2)OCc2ccccc2)(C)C)ccc(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
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2ccc(cc2)C(c2ccc(cc2)OCc2ccccc2)(C)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C35H38O11/c1-21(36)42-29-30(43-22(2)37)32(44-23(3)38)34(46-31(29)33(39)40-6)45-28-18-14-26(15-19-28)35(4,5)25-12-16-27(17-13-25)41-20-24-10-8-7-9-11-24/h7-19,29-32,34H,20H2,1-6H3/t29-,30-,31-,32+,34+/m0/s1
• InChIKey: AUIHZIZUQNBMDC-FVRGGSDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(4-{2-[4-(benzyloxy)phenyl]propan-2-yl}phenoxy)oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(4-{2-[4-(benzyloxy)phenyl]propan-2-yl}phenoxy)oxane-2-carboxylate
• Synonyms: 4-[1-(4-Benzyloxyphenyl)-1-methylethyl]phenyl Tri-O-acetyl-β-D-glucopyranosiduronic Acid Methyl Ester; 4'-O-Benzyl Bisphenol A Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester

Database IDs

• PubChem SID: 162255582
• PubChem CID: 71313788

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.4368196
• LogD (pH = 7.4): 5.4368196
• Log P: 5.4368196
• Molar Refractivity: 172.6054 cm^3
• Polarizability: 65.178635 Å^3
• Polar Surface Area: 132.89 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B233060

Protected Bisphenol A metabolite.