methyl 2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase编号: 59964
• 分子式: C14H14O5
• 平均质量: 262.25796
• 单一同位素质量: 262.08412355
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)OC
• Canonical SMILES: Cc1c(CC(=O)OC)c(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C14H14O5/c1-7-9-4-5-11(15)8(2)13(9)19-14(17)10(7)6-12(16)18-3/h4-5,15H,6H2,1-3H3
• InChIKey: VHNZFXKDCIJJSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC传统名: methyl 2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
• 别名: Methyl (7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetate

登记号

• MDL号: MFCD03146921
• PubChem SID: 162064727
• PubChem CID: 5408212

理论计算性质

• Acid pKa: 8.211627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9575438
• LogD (pH = 7.4): 1.8964562
• Log P: 1.9583818
• 摩尔折射率: 68.2453 cm^3
• 极化性: 26.243261 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds