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

• ChemBase编号: 192643
• 分子式: C24H34O8
• 平均质量: 450.52196
• 单一同位素质量: 450.22536805
• SMILES: C1(C(C(CC(=O)C1C(=O)OCC(C)C)(O)C)C(=O)OCC(C)C)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C1C(C(=O)OCC(C)C)C(=O)CC(C1C(=O)OCC(C)C)(C)O
• InChI: InChI=1S/C24H34O8/c1-13(2)11-31-22(27)20-17(26)10-24(5,29)21(23(28)32-12-14(3)4)19(20)15-7-8-16(25)18(9-15)30-6/h7-9,13-14,19-21,25,29H,10-12H2,1-6H3
• InChIKey: FJZKABHJGTZDRK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248553
• PubChem CID: 4267285

理论计算性质

• Acid pKa: 9.936077
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6245892
• LogD (pH = 7.4): 3.6233513
• Log P: 3.3912716
• 摩尔折射率: 116.893 cm^3
• 极化性: 46.319195 Å^3
• 极化表面积: 119.36 Å^2
• 可自由旋转的化学键: 10
• 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