1,3-bis(2-methylpropyl) 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

• ChemBase编号: 192103
• 分子式: C25H36O8
• 平均质量: 464.54854
• 单一同位素质量: 464.24101811
• SMILES: C1(C(C(CC(=O)C1C(=O)OCC(C)C)(O)C)C(=O)OCC(C)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C1C(C(=O)OCC(C)C)C(=O)CC(C1C(=O)OCC(C)C)(C)O
• InChI: InChI=1S/C25H36O8/c1-14(2)12-32-23(27)21-17(26)11-25(5,29)22(24(28)33-13-15(3)4)20(21)16-8-9-18(30-6)19(10-16)31-7/h8-10,14-15,20-22,29H,11-13H2,1-7H3
• InChIKey: NCTYGLPITBDCSR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248013
• PubChem CID: 3748625

理论计算性质

• Acid pKa: 11.909648
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.770499
• LogD (pH = 7.4): 3.7704856
• Log P: 3.5371656
• 摩尔折射率: 121.3753 cm^3
• 极化性: 48.221344 Å^3
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 11
• 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