3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase编号: 212623
• 分子式: C26H20O8
• 平均质量: 460.4322
• 单一同位素质量: 460.1158176
• SMILES: c1(c(c2c(oc1=O)ccc(OC(=O)c1cc3c(OCO3)cc1)c2)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1c(=O)oc2c(c1C)cc(cc2)OC(=O)c1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C26H20O8/c1-14-18-12-17(33-25(27)15-4-7-22-23(10-15)32-13-31-22)6-9-21(18)34-26(28)24(14)19-11-16(29-2)5-8-20(19)30-3/h4-12H,13H2,1-3H3
• InChIKey: YMOKPJGOVLQQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl 2H-1,3-benzodioxole-5-carboxylate

登记号

• PubChem SID: 164268533
• PubChem CID: 4965414

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.7201686
• LogD (pH = 7.4): 4.7201686
• Log P: 4.7201686
• 摩尔折射率: 120.7789 cm^3
• 极化性: 46.88175 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 5
• 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