4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(3-hydroxy-4-methoxyphenyl)methyl]-2H-chromen-2-one

• ChemBase编号: 184591
• 分子式: C26H18O8
• 平均质量: 458.41632
• 单一同位素质量: 458.10016754
• SMILES: c1(c(c2c(oc1=O)cccc2)O)[C@@H](c1c(c2c(oc1=O)cccc2)O)c1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)[C@H](c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C26H18O8/c1-32-19-11-10-13(12-16(19)27)20(21-23(28)14-6-2-4-8-17(14)33-25(21)30)22-24(29)15-7-3-5-9-18(15)34-26(22)31/h2-12,20,27-29H,1H3
• InChIKey: ADLVOBPLWRWQHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(3-hydroxy-4-methoxyphenyl)methyl]-2H-chromen-2-one
• IUPAC传统名: 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)(3-hydroxy-4-methoxyphenyl)methyl]chromen-2-one

登记号

• PubChem SID: 164240501
• PubChem CID: 54679277

理论计算性质

• Acid pKa: 5.5555835
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.5973015
• LogD (pH = 7.4): -0.034847017
• Log P: 2.9020183
• 摩尔折射率: 122.2805 cm^3
• 极化性: 46.479446 Å^3
• 极化表面积: 122.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds