2-methoxy-4-{8-methoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl}phenyl benzoate

• ChemBase编号: 216481
• 分子式: C26H22O6
• 平均质量: 430.44928
• 单一同位素质量: 430.14163842
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1cc(c(OC(=O)c2ccccc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC(=O)c1ccccc1)c1cc(=O)c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C26H22O6/c1-15-24-20(27)12-19(14-23(30-4)25(24)16(2)31-15)18-10-11-21(22(13-18)29-3)32-26(28)17-8-6-5-7-9-17/h5-14H,1-4H3
• InChIKey: UPBAUJDDYQJSKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{8-methoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl}phenyl benzoate
• IUPAC传统名: 2-methoxy-4-{4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]furan-6-yl}phenyl benzoate

登记号

• PubChem SID: 164272391
• PubChem CID: 16406801

理论计算性质

• Acid pKa: 15.312209
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3626065
• LogD (pH = 7.4): 4.3626065
• Log P: 4.3626065
• 摩尔折射率: 123.237 cm^3
• 极化性: 45.71375 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 6
• 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