8-hydroxy-1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]-4H-cyclohepta[c]furan-4-one

• ChemBase编号: 187472
• 分子式: C18H16O3S
• 平均质量: 312.38284
• 单一同位素质量: 312.08201537
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1O)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1cc(=O)c2c(c(c1)O)c(oc2C)C
• InChI: InChI=1S/C18H16O3S/c1-10-17-15(19)8-13(9-16(20)18(17)11(2)21-10)12-4-6-14(22-3)7-5-12/h4-9,19H,1-3H3
• InChIKey: WNRUFPUMOMWINJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243382
• PubChem CID: 787589

理论计算性质

• Acid pKa: 7.890104
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3724697
• LogD (pH = 7.4): 3.2527108
• Log P: 3.374232
• 摩尔折射率: 92.9786 cm^3
• 极化性: 34.00854 Å^3
• 极化表面积: 50.44 Å^2
• 可自由旋转的化学键: 2
• 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