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

• ChemBase编号: 305547
• 分子式: C31H20O10
• 平均质量: 552.4845
• 单一同位素质量: 552.10564684
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1cc(c(cc1)O)c1c(cc(c2c1oc(cc2=O)c1ccc(cc1)OC)O)O)O)O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O
• InChI: InChI=1S/C31H20O10/c1-39-17-5-2-14(3-6-17)25-13-24(38)30-22(36)11-21(35)28(31(30)41-25)18-8-15(4-7-19(18)33)26-12-23(37)29-20(34)9-16(32)10-27(29)40-26/h2-13,32-36H,1H3
• InChIKey: RBTRUVNXLDXHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC传统名: 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
• 别名: Podocarpusflavone A

登记号

• CAS号: 22136-74-9

理论计算性质

• Acid pKa: 6.0888753
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): 5.129192
• LogD (pH = 7.4): 3.0683932
• Log P: 5.233252
• 摩尔折射率: 149.3883 cm^3
• 极化性: 56.72021 Å^3
• 极化表面积: 162.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder