7-hydroxy-4-methyl-2-oxo-2H-chromene-6-carbaldehyde

• ChemBase编号: 186375
• 分子式: C11H8O4
• 平均质量: 204.17882
• 单一同位素质量: 204.04225874
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)O)C=O
• Canonical SMILES: O=Cc1cc2c(C)cc(=O)oc2cc1O
• InChI: InChI=1S/C11H8O4/c1-6-2-11(14)15-10-4-9(13)7(5-12)3-8(6)10/h2-5,13H,1H3
• InChIKey: QOBPMBXRUXXOKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-methyl-2-oxo-2H-chromene-6-carbaldehyde
• IUPAC传统名: 7-hydroxy-4-methyl-2-oxochromene-6-carbaldehyde

登记号

• PubChem SID: 164242285
• PubChem CID: 5421865

理论计算性质

• Acid pKa: 6.657999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.112745
• LogD (pH = 7.4): 1.3457144
• Log P: 2.1416912
• 摩尔折射率: 54.3955 cm^3
• 极化性: 20.074917 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds