6-(5-iodofuran-2-yl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one

• ChemBase编号: 186704
• 分子式: C16H13IO4
• 平均质量: 396.17649
• 单一同位素质量: 395.9858569
• SMILES: c12c(c(oc1C)C)c(=O)cc(c1oc(cc1)I)cc2OC
• Canonical SMILES: COc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(o1)I
• InChI: InChI=1S/C16H13IO4/c1-8-15-11(18)6-10(12-4-5-14(17)21-12)7-13(19-3)16(15)9(2)20-8/h4-7H,1-3H3
• InChIKey: TVUPPTRWHCWIQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-iodofuran-2-yl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one
• IUPAC传统名: 6-(5-iodofuran-2-yl)-8-methoxy-1,3-dimethylcyclohepta[c]furan-4-one

登记号

• PubChem SID: 164242614
• PubChem CID: 1756768

理论计算性质

• Log P: 2.6878674
• 摩尔折射率: 89.0232 cm^3
• 极化性: 33.23804 Å^3
• 极化表面积: 52.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.348778
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6878674
• LogD (pH = 7.4): 2.6878672

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds