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

• ChemBase编号: 181386
• 分子式: C19H24O8
• 平均质量: 380.38906
• 单一同位素质量: 380.14711773
• SMILES: C1(C([C@@](CC(=O)C1C(=O)OC)(O)C)C(=O)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)C1C(=O)C[C@@](C(C1c1ccc(c(c1)OC)OC)C(=O)OC)(C)O
• InChI: InChI=1S/C19H24O8/c1-19(23)9-11(20)15(17(21)26-4)14(16(19)18(22)27-5)10-6-7-12(24-2)13(8-10)25-3/h6-8,14-16,23H,9H2,1-5H3/t14?,15?,16?,19-/m1/s1
• InChIKey: NXIUIOFJKMTCKN-ZEPBGEJQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237296
• PubChem CID: 16395193

理论计算性质

• Acid pKa: 12.106054
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2818925
• LogD (pH = 7.4): 1.2818842
• Log P: 1.0485593
• 摩尔折射率: 93.8869 cm^3
• 极化性: 37.240486 Å^3
• 极化表面积: 108.36 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: Rare Derivatives of Natural Compounds