5-hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenyl]-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase编号: 304942
• 分子式: C33H24O10
• 平均质量: 580.53766
• 单一同位素质量: 580.13694697
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1cc(c(cc1)O)c1c(cc(c2c1oc(cc2=O)c1ccc(cc1)OC)O)OC)O)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)OC)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)OC
• InChI: InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)26-14-24(37)32-25(38)15-28(41-3)30(33(32)43-26)20-10-17(6-9-21(20)34)27-13-23(36)31-22(35)11-19(40-2)12-29(31)42-27/h4-15,34-35,38H,1-3H3
• InChIKey: NXPAGAZHSWSUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenyl]-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC传统名: 5-hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
• 别名: Heveaflavone

登记号

• CAS号: 23132-13-0

理论计算性质

• Acid pKa: 7.0500336
• 质子受体: 10
• 质子供体: 3
• LogD (pH = 5.5): 5.512972
• LogD (pH = 7.4): 4.848443
• Log P: 5.52504
• 摩尔折射率: 158.3529 cm^3
• 极化性: 60.53728 Å^3
• 极化表面积: 140.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder