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

• ChemBase编号: 173759
• 分子式: C34H36O14
• 平均质量: 668.64124
• 单一同位素质量: 668.21050583
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)OC)Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)OC(=O)CCCCC)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCCCCC(=O)Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O[C@@H]1O[C@@H](C(=O)OC)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C34H36O14/c1-6-7-8-9-27(38)46-22-12-10-21(11-13-22)25-17-42-26-16-23(14-15-24(26)28(25)39)47-34-32(45-20(4)37)30(44-19(3)36)29(43-18(2)35)31(48-34)33(40)41-5/h10-17,29-32,34H,6-9H2,1-5H3/t29-,30-,31-,32+,34+/m0/s1
• InChIKey: WSSZPAKSRUSETD-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-({3-[4-(hexanoyloxy)phenyl]-4-oxo-4H-chromen-7-yl}oxy)oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({3-[4-(hexanoyloxy)phenyl]-4-oxochromen-7-yl}oxy)oxane-2-carboxylate
• 别名: 4-Oxo-3-[4-[(1-oxohexyl)oxy]phenyl]-4H-1-benzopyran-7-yl β-D-Glucopyranosiduronic Acid Methyl Ester, 2,3,4-Triacetate; Methyl (4'-O-Hexanoyldaidzein-7-yl-β-D-2'',3'',4''-tri-O-acetylglucopyranosid)urinate

登记号

• CAS号: 918158-55-1
• PubChem SID: 164229669
• PubChem CID: 71750369

理论计算性质

• Log P: 4.1969824
• 摩尔折射率: 161.5188 cm^3
• 极化性: 64.92045 Å^3
• 极化表面积: 176.26 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false
• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 4.1969824
• LogD (pH = 7.4): 4.1969824

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: White Solid

详细说明

Toronto Research Chemicals - M311940

An intermediate for the synthesis of Daidzein 7-β-D-Glucuronide.

参考文献

• Al-Maharik, N., et al.: Tetrahedron Lett., 47, 8703 (2006).