6-(2H-1,3-benzodioxol-5-yl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl furan-2-carboxylate

• ChemBase编号: 215982
• 分子式: C23H16O7
• 平均质量: 404.36894
• 单一同位素质量: 404.08960285
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1occc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccco1)Oc1cc(cc(=O)c2c1c(C)oc2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H16O7/c1-12-21-16(24)8-15(14-5-6-17-19(9-14)28-11-27-17)10-20(22(21)13(2)29-12)30-23(25)18-4-3-7-26-18/h3-10H,11H2,1-2H3
• InChIKey: ZESXFKGDURDJLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2H-1,3-benzodioxol-5-yl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl furan-2-carboxylate
• IUPAC传统名: 6-(2H-1,3-benzodioxol-5-yl)-1,3-dimethyl-8-oxocyclohepta[c]furan-4-yl furan-2-carboxylate

登记号

• PubChem SID: 164271892
• PubChem CID: 5186954

理论计算性质

• Acid pKa: 15.296174
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.394496
• LogD (pH = 7.4): 3.394496
• Log P: 3.394496
• 摩尔折射率: 108.1995 cm^3
• 极化性: 40.079834 Å^3
• 极化表面积: 88.11 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