ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}propanoate

• ChemBase编号: 225540
• 分子式: C22H26O8
• 平均质量: 418.43704
• 单一同位素质量: 418.16276779
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1cc(c(OCC(=C)C)cc1)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1ccc(c(c1)OC)OCC(=C)C
• InChI: InChI=1S/C22H26O8/c1-5-28-20(25)10-16(22-21(26)17(24)9-15(11-23)30-22)14-6-7-18(19(8-14)27-4)29-12-13(2)3/h6-9,16,23,26H,2,5,10-12H2,1,3-4H3
• InChIKey: OQDSDBSDFAAEKQ-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-[(2-methylprop-2-en-1-yl)oxy]phenyl}propanoate
• IUPAC传统名: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}propanoate

登记号

• PubChem SID: 164281450
• PubChem CID: 71753329

理论计算性质

• Acid pKa: 8.947394
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.0090325
• LogD (pH = 7.4): 1.9970486
• Log P: 2.0091872
• 摩尔折射率: 112.3306 cm^3
• 极化性: 42.52244 Å^3
• 极化表面积: 111.52 Å^2
• 可自由旋转的化学键: 11
• 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