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

• ChemBase编号: 191348
• 分子式: C17H22O7
• 平均质量: 338.35238
• 单一同位素质量: 338.13655304
• SMILES: C1(C(C(C(=O)CC1(O)C)C(=O)OCC)c1occc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(=O)CC(C(C1c1ccco1)C(=O)OCC)(C)O
• InChI: InChI=1S/C17H22O7/c1-4-22-15(19)12-10(18)9-17(3,21)14(16(20)23-5-2)13(12)11-7-6-8-24-11/h6-8,12-14,21H,4-5,9H2,1-3H3
• InChIKey: FDERVCFEOHKBSB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247258
• PubChem CID: 2829699

理论计算性质

• Acid pKa: 10.827064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2931421
• LogD (pH = 7.4): 1.2929829
• Log P: 1.0598108
• 摩尔折射率: 82.9256 cm^3
• 极化性: 32.763218 Å^3
• 极化表面积: 103.04 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

• 简要说明: 2 Isomers (4:3)
• 分类: Derivatives & analogs of Natural Compounds