2,4-diacetyl-3-(furan-2-yl)-5-hydroxy-5-methylcyclohexan-1-one

• ChemBase编号: 181367
• 分子式: C15H18O5
• 平均质量: 278.30042
• 单一同位素质量: 278.11542368
• SMILES: C1(C(C(CC(=O)C1C(=O)C)(O)C)C(=O)C)c1occc1
• Canonical SMILES: CC(=O)C1C(=O)CC(C(C1c1ccco1)C(=O)C)(C)O
• InChI: InChI=1S/C15H18O5/c1-8(16)12-10(18)7-15(3,19)14(9(2)17)13(12)11-5-4-6-20-11/h4-6,12-14,19H,7H2,1-3H3
• InChIKey: RRXVIQGKNXPOIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-diacetyl-3-(furan-2-yl)-5-hydroxy-5-methylcyclohexan-1-one
• IUPAC传统名: 2,4-diacetyl-3-(furan-2-yl)-5-hydroxy-5-methylcyclohexan-1-one

登记号

• PubChem SID: 164237277
• PubChem CID: 3762540

理论计算性质

• Acid pKa: 10.712158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7136551
• LogD (pH = 7.4): 0.7134478
• Log P: 0.71365774
• 摩尔折射率: 70.9924 cm^3
• 极化性: 27.629354 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Rare Derivatives of Natural Compounds