ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(5-phenylfuran-2-yl)propanoate

• ChemBase编号: 225543
• 分子式: C21H20O7
• 平均质量: 384.3793
• 单一同位素质量: 384.12090298
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1oc(cc1)c1ccccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1ccc(o1)c1ccccc1
• InChI: InChI=1S/C21H20O7/c1-2-26-19(24)11-15(21-20(25)16(23)10-14(12-22)27-21)18-9-8-17(28-18)13-6-4-3-5-7-13/h3-10,15,22,25H,2,11-12H2,1H3
• InChIKey: CYRLJZBJIPTIQH-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-(5-phenylfuran-2-yl)propanoate
• IUPAC传统名: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(5-phenylfuran-2-yl)propanoate

登记号

• PubChem SID: 164281453
• PubChem CID: 71753331

理论计算性质

• Acid pKa: 9.008882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8629067
• LogD (pH = 7.4): 1.8524855
• Log P: 1.8630412
• 摩尔折射率: 103.4193 cm^3
• 极化性: 39.972736 Å^3
• 极化表面积: 106.2 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