ethyl 7-(acetyloxy)-3-[5-(ethoxycarbonyl)furan-2-yl]-4-oxo-6-propyl-4H-chromene-2-carboxylate

• ChemBase编号: 181216
• 分子式: C24H24O9
• 平均质量: 456.44196
• 单一同位素质量: 456.14203235
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)OC(=O)C)CCC)C(=O)OCC)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C)oc(c(c2=O)c1ccc(o1)C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C24H24O9/c1-5-8-14-11-15-19(12-18(14)31-13(4)25)33-22(24(28)30-7-3)20(21(15)26)16-9-10-17(32-16)23(27)29-6-2/h9-12H,5-8H2,1-4H3
• InChIKey: MNFCOAOUNXGTNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-(acetyloxy)-3-[5-(ethoxycarbonyl)furan-2-yl]-4-oxo-6-propyl-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 7-(acetyloxy)-3-[5-(ethoxycarbonyl)furan-2-yl]-4-oxo-6-propylchromene-2-carboxylate

登记号

• PubChem SID: 164237126
• PubChem CID: 984147

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.051583
• LogD (pH = 7.4): 4.051583
• Log P: 4.051583
• 摩尔折射率: 116.9811 cm^3
• 极化性: 44.694386 Å^3
• 极化表面积: 118.34 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds