ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]propanoate

• ChemBase编号: 225642
• 分子式: C21H22O8
• 平均质量: 402.39458
• 单一同位素质量: 402.13146766
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1cc(c(cc1)OCC#C)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1ccc(c(c1)OC)OCC#C
• InChI: InChI=1S/C21H22O8/c1-4-8-28-17-7-6-13(9-18(17)26-3)15(11-19(24)27-5-2)21-20(25)16(23)10-14(12-22)29-21/h1,6-7,9-10,15,22,25H,5,8,11-12H2,2-3H3
• InChIKey: QKQBSFPIBYXQSM-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-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]propanoate
• IUPAC传统名: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]propanoate

登记号

• PubChem SID: 164281552
• PubChem CID: 71753422

理论计算性质

• Acid pKa: 8.918496
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2624937
• LogD (pH = 7.4): 1.2496977
• Log P: 1.2626593
• 摩尔折射率: 106.4661 cm^3
• 极化性: 39.854343 Å^3
• 极化表面积: 111.52 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