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

• ChemBase编号: 192330
• 分子式: C17H20O5
• 平均质量: 304.3377
• 单一同位素质量: 304.13107374
• SMILES: C1(C(C(C(C(=O)C1)C(=O)C)c1ccc(cc1)O)C(=O)C)(O)C
• Canonical SMILES: Oc1ccc(cc1)C1C(C(=O)C)C(=O)CC(C1C(=O)C)(C)O
• InChI: InChI=1S/C17H20O5/c1-9(18)14-13(21)8-17(3,22)16(10(2)19)15(14)11-4-6-12(20)7-5-11/h4-7,14-16,20,22H,8H2,1-3H3
• InChIKey: SABJRAZCMVQGKK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248240
• PubChem CID: 2989480

理论计算性质

• Acid pKa: 9.499139
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4277562
• LogD (pH = 7.4): 1.4243766
• Log P: 1.4277995
• 摩尔折射率: 80.5054 cm^3
• 极化性: 31.330091 Å^3
• 极化表面积: 91.67 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

• 分类: Derivatives & analogs of Natural Compounds