methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(4-{2-[4-(benzyloxy)phenyl](2H6)propan-2-yl}phenoxy)oxane-2-carboxylate

• ChemBase编号: 161448
• 分子式: C35H38O11
• 平均质量: 634.66962
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(4-{2-[4-(benzyloxy)phenyl](^2H₆)propan-2-yl}phenoxy)oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(4-{2-[4-(benzyloxy)phenyl](^2H₆)propan-2-yl}phenoxy)oxane-2-carboxylate
• 别名: 4-[1-(4-Benzyloxyphenyl)-1-methylethyl]phenyl-d6 Tri-O-acetyl-β-D-glucopyranosiduronic Acid Methyl Ester; 4'-O-Benzyl Bisphenol A-d6 Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester

登记号

• PubChem SID: 162255583
• PubChem CID: 71313789

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.4368196
• LogD (pH = 7.4): 5.4368196
• Log P: 5.4368196
• 摩尔折射率: 172.6054 cm^3
• 极化性: 65.18189 Å^3
• 极化表面积: 132.89 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - B233062

Protected, labelled Bisphenol A metabolite.