7-hydroxy-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 187223
• 分子式: C13H12O3
• 平均质量: 216.23258
• 单一同位素质量: 216.07864424
• SMILES: c12oc(=O)c3c(c1ccc(c2C)O)CCC3
• Canonical SMILES: Oc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C13H12O3/c1-7-11(14)6-5-9-8-3-2-4-10(8)13(15)16-12(7)9/h5-6,14H,2-4H2,1H3
• InChIKey: SHBJLOJHVCESJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 7-hydroxy-6-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164243133
• PubChem CID: 5348641

理论计算性质

• Acid pKa: 8.212303
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6681669
• LogD (pH = 7.4): 2.6071677
• Log P: 2.6690035
• 摩尔折射率: 60.0086 cm^3
• 极化性: 22.86541 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 0
• 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