ethyl 2-(6-hexyl-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase编号: 180916
• 分子式: C20H26O5
• 平均质量: 346.41744
• 单一同位素质量: 346.17802393
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)CCCCCC)O)C)CC(=O)OCC
• Canonical SMILES: CCCCCCc1cc2c(cc1O)oc(=O)c(c2C)CC(=O)OCC
• InChI: InChI=1S/C20H26O5/c1-4-6-7-8-9-14-10-15-13(3)16(11-19(22)24-5-2)20(23)25-18(15)12-17(14)21/h10,12,21H,4-9,11H2,1-3H3
• InChIKey: PBOCXVFUSQHBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(6-hexyl-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC传统名: ethyl 2-(6-hexyl-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate

登记号

• PubChem SID: 164236826
• PubChem CID: 5565844

理论计算性质

• Acid pKa: 8.009271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.536699
• LogD (pH = 7.4): 4.443204
• Log P: 4.538033
• 摩尔折射率: 95.9989 cm^3
• 极化性: 37.252796 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 9
• 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