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

• ChemBase编号: 225732
• 分子式: C21H22O7
• 平均质量: 386.39518
• 单一同位素质量: 386.13655304
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(C1=Cc2c(OC1C)cccc2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)C1=Cc2ccccc2OC1C
• InChI: InChI=1S/C21H22O7/c1-3-26-19(24)10-16(21-20(25)17(23)9-14(11-22)28-21)15-8-13-6-4-5-7-18(13)27-12(15)2/h4-9,12,16,22,25H,3,10-11H2,1-2H3
• InChIKey: RFRUVWQTFZXPFT-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-(2-methyl-2H-chromen-3-yl)propanoate
• IUPAC传统名: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(2-methyl-2H-chromen-3-yl)propanoate

登记号

• PubChem SID: 164281642
• PubChem CID: 71753508

理论计算性质

• Acid pKa: 4.8365884
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9616209
• LogD (pH = 7.4): -0.3974085
• Log P: 1.6999054
• 摩尔折射率: 104.9555 cm^3
• 极化性: 39.336285 Å^3
• 极化表面积: 102.29 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