1,3-dimethyl 4-hydroxy-2-[4-(methoxycarbonyl)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

• ChemBase编号: 199631
• 分子式: C19H22O8
• 平均质量: 378.37318
• 单一同位素质量: 378.13146766
• SMILES: C1(C(C(C(=O)CC1(O)C)C(=O)OC)c1ccc(C(=O)OC)cc1)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)CC(C(C1c1ccc(cc1)C(=O)OC)C(=O)OC)(C)O
• InChI: InChI=1S/C19H22O8/c1-19(24)9-12(20)14(17(22)26-3)13(15(19)18(23)27-4)10-5-7-11(8-6-10)16(21)25-2/h5-8,13-15,24H,9H2,1-4H3
• InChIKey: YYAVVEHWOUBCRK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255541
• PubChem CID: 3815234

理论计算性质

• Acid pKa: 11.976094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6007121
• LogD (pH = 7.4): 1.6007007
• Log P: 1.3673788
• 摩尔折射率: 92.9858 cm^3
• 极化性: 36.635414 Å^3
• 极化表面积: 116.2 Å^2
• 可自由旋转的化学键: 7
• 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