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

• ChemBase编号: 216766
• 分子式: C23H18O5S
• 平均质量: 406.45102
• 单一同位素质量: 406.08749468
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1occc1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1ccco1)c(oc2C)C
• InChI: InChI=1S/C23H18O5S/c1-13-21-18(24)11-16(15-6-8-17(29-3)9-7-15)12-20(22(21)14(2)27-13)28-23(25)19-5-4-10-26-19/h4-12H,1-3H3
• InChIKey: VFWSUYAWAVIKSG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272676
• PubChem CID: 8016336

理论计算性质

• Acid pKa: 15.2944355
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3994794
• LogD (pH = 7.4): 4.3994794
• Log P: 4.3994794
• 摩尔折射率: 115.1915 cm^3
• 极化性: 42.445435 Å^3
• 极化表面积: 69.65 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