ethyl 3-cyclohexyl-3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]propanoate

• ChemBase编号: 225697
• 分子式: C17H24O6
• 平均质量: 324.36886
• 单一同位素质量: 324.15728849
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(CC(=O)OCC)C1CCCCC1
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)C1CCCCC1
• InChI: InChI=1S/C17H24O6/c1-2-22-15(20)9-13(11-6-4-3-5-7-11)17-16(21)14(19)8-12(10-18)23-17/h8,11,13,18,21H,2-7,9-10H2,1H3
• InChIKey: HMRYFEKMILSXHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-cyclohexyl-3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]propanoate
• IUPAC传统名: ethyl 3-cyclohexyl-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate

登记号

• PubChem SID: 164281607
• PubChem CID: 71753475

理论计算性质

• Acid pKa: 9.378516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8176252
• LogD (pH = 7.4): 1.8131446
• Log P: 1.8176826
• 摩尔折射率: 87.0149 cm^3
• 极化性: 32.93385 Å^3
• 极化表面积: 93.06 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: Derivatives & analogs of Natural Compounds