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

• ChemBase编号: 191448
• 分子式: C18H22O5
• 平均质量: 318.36428
• 单一同位素质量: 318.1467238
• SMILES: C1(C(C(CC(=O)C1C(=O)C)(O)C)C(=O)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1C(C(=O)C)C(=O)CC(C1C(=O)C)(C)O
• InChI: InChI=1S/C18H22O5/c1-10(19)15-14(21)9-18(3,22)17(11(2)20)16(15)12-6-5-7-13(8-12)23-4/h5-8,15-17,22H,9H2,1-4H3
• InChIKey: KBQZOQZWORZASV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247358
• PubChem CID: 2988617

理论计算性质

• Acid pKa: 11.8758955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5736934
• LogD (pH = 7.4): 1.5736792
• Log P: 1.5736935
• 摩尔折射率: 84.9877 cm^3
• 极化性: 33.234364 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 4
• 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