3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(2-hydroxyethyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase编号: 305883
• 分子式: C22H22O7
• 平均质量: 398.40588
• 单一同位素质量: 398.13655304
• SMILES: c1(c(c(c2c(c1CC=C(C)C)occ(c2=O)c1ccc(c(c1)O)O)O)CCO)O
• Canonical SMILES: OCCc1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O
• InChI: InChI=1S/C22H22O7/c1-11(2)3-5-14-19(26)13(7-8-23)20(27)18-21(28)15(10-29-22(14)18)12-4-6-16(24)17(25)9-12/h3-4,6,9-10,23-27H,5,7-8H2,1-2H3
• InChIKey: NTBWCECCDBJAAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(2-hydroxyethyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC传统名: 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(2-hydroxyethyl)-8-(3-methylbut-2-en-1-yl)chromen-4-one
• 别名: BBP02523

理论计算性质

• Acid pKa: 6.5768704
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 3.988421
• LogD (pH = 7.4): 3.0850222
• Log P: 4.0231857
• 摩尔折射率: 109.4775 cm^3
• 极化性: 40.910473 Å^3
• 极化表面积: 127.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder