8-ethoxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-one

• ChemBase编号: 200435
• 分子式: C20H19IO5
• 平均质量: 466.26633
• 单一同位素质量: 466.02772171
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OCC)c1cc(c(c(c1)OC)O)I
• Canonical SMILES: CCOc1cc(cc(=O)c2c1c(C)oc2C)c1cc(I)c(c(c1)OC)O
• InChI: InChI=1S/C20H19IO5/c1-5-25-16-8-13(12-6-14(21)20(23)17(9-12)24-4)7-15(22)18-10(2)26-11(3)19(16)18/h6-9,23H,5H2,1-4H3
• InChIKey: ZAPOQLOXMCWMPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-ethoxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-one
• IUPAC传统名: 8-ethoxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3-dimethylcyclohepta[c]furan-4-one

登记号

• PubChem SID: 164256345
• PubChem CID: 1285706

理论计算性质

• Acid pKa: 8.327104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.682717
• LogD (pH = 7.4): 3.6351993
• Log P: 3.6833582
• 摩尔折射率: 111.5261 cm^3
• 极化性: 41.16537 Å^3
• 极化表面积: 68.9 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