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

• ChemBase编号: 306141
• 分子式: C34H26O10
• 平均质量: 594.56424
• 单一同位素质量: 594.15259703
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1cc(c(cc1)OC)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(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)OC
• InChI: InChI=1S/C34H26O10/c1-39-19-8-5-17(6-9-19)27-15-24(37)33-25(38)16-29(42-4)31(34(33)44-27)21-11-18(7-10-26(21)41-3)28-14-23(36)32-22(35)12-20(40-2)13-30(32)43-28/h5-16,35,38H,1-4H3
• InChIKey: VXQYICLHHMETFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC传统名: 5-hydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
• 别名: Amentoflavone 7,4',7'',4'''-tetramethyl ether; 7''-O-Methylsciadopitysin

登记号

• CAS号: 3778-25-4

理论计算性质

• Acid pKa: 7.0899506
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): 5.6599307
• LogD (pH = 7.4): 5.067289
• Log P: 5.670934
• 摩尔折射率: 162.8352 cm^3
• 极化性: 62.447113 Å^3
• 极化表面积: 129.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder