8-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase编号: 305535
• 分子式: C32H22O10
• 平均质量: 566.51108
• 单一同位素质量: 566.1212969
• SMILES: c1(cc(c2c(c1c1c(cc(c3c1oc(cc3=O)c1ccc(cc1)OC)O)O)oc(cc2=O)c1ccc(cc1)OC)O)O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)OC)O
• InChI: InChI=1S/C32H22O10/c1-39-17-7-3-15(4-8-17)25-13-23(37)27-19(33)11-21(35)29(31(27)41-25)30-22(36)12-20(34)28-24(38)14-26(42-32(28)30)16-5-9-18(40-2)10-6-16/h3-14,33-36H,1-2H3
• InChIKey: XMFLYCKXVTYBRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC传统名: 8-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
• 别名: 4',4'''-Di-O-methylcupressuflavone

登记号

• CAS号: 74336-91-7

理论计算性质

• Acid pKa: 5.8197503
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 5.200044
• LogD (pH = 7.4): 2.9247887
• Log P: 5.379146
• 摩尔折射率: 153.8706 cm^3
• 极化性: 58.63138 Å^3
• 极化表面积: 151.98 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