methyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoate

• ChemBase编号: 220349
• 分子式: C24H24O9
• 平均质量: 456.44196
• 单一同位素质量: 456.14203235
• SMILES: c1(c2c(c(c(cc2)OC)OC)oc(=O)c1)C(CC(=O)c1cc(c(cc1)OC)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1OC)C(=O)CC(c1cc(=O)oc2c1ccc(c2OC)OC)C(=O)OC
• InChI: InChI=1S/C24H24O9/c1-28-18-8-6-13(10-20(18)30-3)17(25)11-16(24(27)32-5)15-12-21(26)33-22-14(15)7-9-19(29-2)23(22)31-4/h6-10,12,16H,11H2,1-5H3
• InChIKey: UVDXSNPODWVQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoate
• IUPAC传统名: methyl 2-(7,8-dimethoxy-2-oxochromen-4-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoate

登记号

• PubChem SID: 164276259
• PubChem CID: 17572169

理论计算性质

• Acid pKa: 12.870126
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1438422
• LogD (pH = 7.4): 2.1438408
• Log P: 2.1438425
• 摩尔折射率: 117.3769 cm^3
• 极化性: 45.479027 Å^3
• 极化表面积: 106.59 Å^2
• 可自由旋转的化学键: 10
• 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