7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

• ChemBase编号: 120084
• 分子式: C21H20O9
• 平均质量: 416.3781
• 单一同位素质量: 416.11073222
• SMILES: c12c(C3OC(C(C(C3O)O)O)CO)c(ccc1c(=O)c(co2)c1ccc(cc1)O)O
• Canonical SMILES: OCC1OC(C(C(C1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O
• InChI: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
• InChIKey: HKEAFJYKMMKDOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
• IUPAC传统名: puerarin
• 别名: 7-hydroxy-3-(4-hydroxyphenyl)-8-(3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one

登记号

• PubChem SID: 162214437
• PubChem CID: 5385074

理论计算性质

• Acid pKa: 6.0298758
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -0.13829933
• LogD (pH = 7.4): -1.3562676
• Log P: -0.026883194
• 摩尔折射率: 102.8203 cm^3
• 极化性: 40.101902 Å^3
• 极化表面积: 156.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false