(3R,4S,5S,6R)-2-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

• ChemBase编号: 797544
• 分子式: C25H27FO6S
• 平均质量: 474.5416832
• 单一同位素质量: 474.1512378
• SMILES: OC[C@H]1OC(OC)([C@H](O)[C@@H](O)[C@@H]1O)c1cc(c(cc1)C)Cc1sc(cc1)c1ccc(cc1)F
• Canonical SMILES: OC[C@H]1OC(OC)(c2ccc(c(c2)Cc2ccc(s2)c2ccc(cc2)F)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C25H27FO6S/c1-14-3-6-17(25(31-2)24(30)23(29)22(28)20(13-27)32-25)11-16(14)12-19-9-10-21(33-19)15-4-7-18(26)8-5-15/h3-11,20,22-24,27-30H,12-13H2,1-2H3/t20-,22-,23+,24-,25?/m1/s1
• InChIKey: UKGXVMIGVXOCSH-JUIXOQOVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S,5S,6R)-2-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
• IUPAC传统名: (3R,4S,5S,6R)-2-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
• 别名: D-Glucopyranoside, Methyl 1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]Methyl]-4-Methylphenyl]-

登记号

• CAS号: 1030825-21-8

理论计算性质

• Acid pKa: 12.0231285
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.9740975
• LogD (pH = 7.4): 3.9740872
• Log P: 3.9740975
• 摩尔折射率: 122.3538 cm^3
• 极化性: 48.749954 Å^3
• 极化表面积: 99.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%