methyl (2S,3S,4S,5R,6S)-3-(acetyloxy)-6-[(3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-4-oxo-4H-chromen-7-yl)oxy]-4,5-dimethoxyoxane-2-carboxylate

• ChemBase编号: 165290
• 分子式: C32H40O11Si
• 平均质量: 628.7389
• 单一同位素质量: 628.23398863
• SMILES: c1(ccc2c(c1)occ(c2=O)c1ccc(cc1)O[Si](C(C)(C)C)(C)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)OC)OC(=O)C)OC)OC
• Canonical SMILES: CO[C@@H]1[C@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O[Si](C(C)(C)C)(C)C)O[C@H]([C@H]([C@@H]1OC)OC(=O)C)C(=O)OC
• InChI: InChI=1S/C32H40O11Si/c1-18(33)40-27-26(36-5)29(37-6)31(42-28(27)30(35)38-7)41-21-14-15-22-24(16-21)39-17-23(25(22)34)19-10-12-20(13-11-19)43-44(8,9)32(2,3)4/h10-17,26-29,31H,1-9H3/t26-,27-,28-,29+,31+/m0/s1
• InChIKey: RRWCFRRJDLLSIP-WCDZDMCASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6S)-3-(acetyloxy)-6-[(3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-4-oxo-4H-chromen-7-yl)oxy]-4,5-dimethoxyoxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3-(acetyloxy)-6-[(3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-4-oxochromen-7-yl)oxy]-4,5-dimethoxyoxane-2-carboxylate
• 别名: 3-(4-Hydroxyphenyl)-4-oxo-4H-7-tert-butyldimethylsilyl-1-benzopyran-7-yl β-D-Glucopyranosiduronic Acid Methyl Ester 2,3,4-Triacetate; Daidzein 4'-tert-Butyldimethylsilyl 7-Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester

登记号

• PubChem SID: 162259423
• PubChem CID: 71315110

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 4.6705
• LogD (pH = 7.4): 4.6705
• Log P: 4.6705
• 摩尔折射率: 154.9849 cm^3
• 极化性: 63.83794 Å^3
• 极化表面积: 125.05 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; DMSO; Methanol
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - D103555

Protected Daidzein metabolite.