7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase编号: 304801
• 分子式: C21H20O10
• 平均质量: 432.3775
• 单一同位素质量: 432.10564684
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
• InChIKey: ZFPMFULXUJZHFG-QNDFHXLGSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
• 别名: Apigenin 5-O-glucoside

登记号

• CAS号: 28757-27-9

理论计算性质

• Acid pKa: 6.5259123
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -0.25020537
• LogD (pH = 7.4): -1.1347324
• Log P: -0.21137896
• 摩尔折射率: 105.0583 cm^3
• 极化性: 40.837177 Å^3
• 极化表面积: 166.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder