1,3-dimethyl 4-hydroxy-2-(3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

• ChemBase编号: 192398
• 分子式: C18H22O7
• 平均质量: 350.36308
• 单一同位素质量: 350.13655304
• SMILES: C1(C(C(CC(=O)C1C(=O)OC)(O)C)C(=O)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1C(C(=O)OC)C(=O)CC(C1C(=O)OC)(C)O
• InChI: InChI=1S/C18H22O7/c1-18(22)9-12(19)14(16(20)24-3)13(15(18)17(21)25-4)10-6-5-7-11(8-10)23-2/h5-8,13-15,22H,9H2,1-4H3
• InChIKey: JHKZXOLSVSSHII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 4-hydroxy-2-(3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 4-hydroxy-2-(3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

登记号

• PubChem SID: 164248308
• PubChem CID: 2868637

理论计算性质

• Acid pKa: 12.208873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4395639
• LogD (pH = 7.4): 1.4395573
• Log P: 1.2062306
• 摩尔折射率: 87.4237 cm^3
• 极化性: 34.689087 Å^3
• 极化表面积: 99.13 Å^2
• 可自由旋转的化学键: 6
• 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