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

• ChemBase编号: 225680
• 分子式: C21H26O7
• 平均质量: 390.42694
• 单一同位素质量: 390.16785317
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(CC(=O)OCC)c1ccc(OCC(C)C)cc1
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C21H26O7/c1-4-26-19(24)10-17(21-20(25)18(23)9-16(11-22)28-21)14-5-7-15(8-6-14)27-12-13(2)3/h5-9,13,17,22,25H,4,10-12H2,1-3H3
• InChIKey: RHFSGHVQZMXXEX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281590
• PubChem CID: 71753458

理论计算性质

• Acid pKa: 9.018138
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.436419
• LogD (pH = 7.4): 2.4262152
• Log P: 2.4365506
• 摩尔折射率: 106.1669 cm^3
• 极化性: 40.22689 Å^3
• 极化表面积: 102.29 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