(2S,3R,4S,5R,6R)-2-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl acetate

• ChemBase编号: 305838
• 分子式: C23H26O11
• 平均质量: 478.44594
• 单一同位素质量: 478.14751165
• SMILES: c1(cc(c(c(c1)O)C(=O)CCc1ccc(cc1)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)OC(=O)C)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)OC(=O)C)O
• InChI: InChI=1S/C23H26O11/c1-11(25)32-22-20(30)18(10-24)34-23(21(22)31)33-14-8-16(28)19(17(29)9-14)15(27)7-4-12-2-5-13(26)6-3-12/h2-3,5-6,8-9,18,20-24,26,28-31H,4,7,10H2,1H3/t18-,20-,21-,22+,23-/m1/s1
• InChIKey: GMOPGAFGIGQDDF-FUBOCBINSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5R,6R)-2-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl acetate
• IUPAC传统名: (2S,3R,4S,5R,6R)-2-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl acetate
• 别名: Trilobatin 3''-acetate; BBP02464

理论计算性质

• Acid pKa: 8.749111
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 2.068355
• LogD (pH = 7.4): 2.0495813
• Log P: 2.0685978
• 摩尔折射率: 115.0032 cm^3
• 极化性: 45.52775 Å^3
• 极化表面积: 183.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder