6-(3,4-dimethoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl 4-methoxybenzoate

• ChemBase编号: 215595
• 分子式: C27H24O7
• 平均质量: 460.47526
• 单一同位素质量: 460.15220311
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1ccc(cc1)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H24O7/c1-15-25-21(28)12-19(18-8-11-22(31-4)23(13-18)32-5)14-24(26(25)16(2)33-15)34-27(29)17-6-9-20(30-3)10-7-17/h6-14H,1-5H3
• InChIKey: CARQHBUKBGRQDE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271505
• PubChem CID: 4211496

理论计算性质

• Acid pKa: 15.341086
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.238002
• LogD (pH = 7.4): 4.238002
• Log P: 4.238002
• 摩尔折射率: 129.4313 cm^3
• 极化性: 48.246742 Å^3
• 极化表面积: 84.2 Å^2
• 可自由旋转的化学键: 7
• 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