8-hydroxy-1,3-dimethyl-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-4-one

• ChemBase编号: 186777
• 分子式: C15H12O3S
• 平均质量: 272.31898
• 单一同位素质量: 272.05071524
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1O)c1sccc1
• Canonical SMILES: O=c1cc(cc(c2c1c(C)oc2C)O)c1cccs1
• InChI: InChI=1S/C15H12O3S/c1-8-14-11(16)6-10(13-4-3-5-19-13)7-12(17)15(14)9(2)18-8/h3-7,16H,1-2H3
• InChIKey: ZHNWPBYBVNZJTJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242687
• PubChem CID: 933160

理论计算性质

• Acid pKa: 7.6299872
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6556935
• LogD (pH = 7.4): 2.4581892
• Log P: 2.6588964
• 摩尔折射率: 77.1096 cm^3
• 极化性: 27.800503 Å^3
• 极化表面积: 50.44 Å^2
• 可自由旋转的化学键: 1
• 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