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

• ChemBase编号: 191581
• 分子式: C20H26O8
• 平均质量: 394.41564
• 单一同位素质量: 394.16276779
• SMILES: C1(C(C(CC(=O)C1C(=O)OCC)(O)C)C(=O)OCC)c1cc(c(cc1)O)OC
• Canonical SMILES: CCOC(=O)C1C(=O)CC(C(C1c1ccc(c(c1)OC)O)C(=O)OCC)(C)O
• InChI: InChI=1S/C20H26O8/c1-5-27-18(23)16-13(22)10-20(3,25)17(19(24)28-6-2)15(16)11-7-8-12(21)14(9-11)26-4/h7-9,15-17,21,25H,5-6,10H2,1-4H3
• InChIKey: YNVNVUVIHRYHDO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247491
• PubChem CID: 386768

理论计算性质

• Acid pKa: 9.936077
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8495988
• LogD (pH = 7.4): 1.8483608
• Log P: 1.6162813
• 摩尔折射率: 98.9018 cm^3
• 极化性: 38.999226 Å^3
• 极化表面积: 119.36 Å^2
• 可自由旋转的化学键: 8
• 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