methyl (2S,3S,4S,5R,6S)-3,4,5-tris(benzoyloxy)-6-{4-[2-(4-{[(2S,3R,4S,5S,6S)-3,4,5-tris(benzoyloxy)-6-(methoxycarbonyl)oxan-2-yl]oxy}phenyl)propan-2-yl]phenoxy}oxane-2-carboxylate

• ChemBase ID: 162298
• Molecular Formular: C71H60O20
• Molecular Mass: 1233.2241
• Monoisotopic Mass: 1232.36779432
• SMILES: c1(C(c2ccc(cc2)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)C(=O)OC)OC(=O)c2ccccc2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)(C)C)ccc(cc1)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)OC)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2ccc(cc2)C(c2ccc(cc2)O[C@@H]2O[C@H](C(=O)OC)[C@H]([C@H]([C@H]2OC(=O)c2ccccc2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)(C)C)[C@H]([C@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C71H60O20/c1-71(2,49-35-39-51(40-36-49)82-69-59(88-65(76)47-31-19-9-20-32-47)55(86-63(74)45-27-15-7-16-28-45)53(57(90-69)67(78)80-3)84-61(72)43-23-11-5-12-24-43)50-37-41-52(42-38-50)83-70-60(89-66(77)48-33-21-10-22-34-48)56(87-64(75)46-29-17-8-18-30-46)54(58(91-70)68(79)81-4)85-62(73)44-25-13-6-14-26-44/h5-42,53-60,69-70H,1-4H3/t53-,54-,55-,56-,57-,58-,59+,60+,69+,70+/m0/s1
• InChIKey: RVYIESTYSHDJAX-ZUEVFNLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(benzoyloxy)-6-{4-[2-(4-{[(2S,3R,4S,5S,6S)-3,4,5-tris(benzoyloxy)-6-(methoxycarbonyl)oxan-2-yl]oxy}phenyl)propan-2-yl]phenoxy}oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(benzoyloxy)-6-{4-[2-(4-{[(2S,3R,4S,5S,6S)-3,4,5-tris(benzoyloxy)-6-(methoxycarbonyl)oxan-2-yl]oxy}phenyl)propan-2-yl]phenoxy}oxane-2-carboxylate
• Synonyms: Bisphenol A 4-O-4'-O-Di(tri-O-benzoyl-β-D-glucuronic Acid Methyl Ester)

Database IDs

• PubChem SID: 162256433
• PubChem CID: 71314075

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 15.412975
• LogD (pH = 7.4): 15.412975
• Log P: 15.412975
• Molar Refractivity: 331.7689 cm^3
• Polarizability: 127.07394 Å^3
• Polar Surface Area: 247.32 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White to Off-White Solid
• Melting Point: 131-137°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B519505

Byproduct formed during the preparation of Bisphenol A metabolites.