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

• ChemBase编号: 186808
• 分子式: C26H18O7
• 平均质量: 442.41692
• 单一同位素质量: 442.10525292
• SMILES: c1(c(c2c(oc1=O)cccc2)O)C(c1c(c2c(oc1=O)cccc2)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C26H18O7/c1-31-17-11-5-2-8-14(17)20(21-23(27)15-9-3-6-12-18(15)32-25(21)29)22-24(28)16-10-4-7-13-19(16)33-26(22)30/h2-13,20,27-28H,1H3
• InChIKey: AGVFKBGSCZJNOY-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)(2-methoxyphenyl)methyl]-2H-chromen-2-one
• IUPAC传统名: 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)(2-methoxyphenyl)methyl]chromen-2-one

登记号

• PubChem SID: 164242718
• PubChem CID: 54686422

理论计算性质

• 极化表面积: 102.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 5.6526027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9526937
• LogD (pH = 7.4): 0.4524122
• Log P: 3.2055836
• 摩尔折射率: 120.2996 cm^3
• 极化性: 45.851044 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds