8-acetyl-9-hydroxy-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 220129
• 分子式: C15H14O4
• 平均质量: 258.26926
• 单一同位素质量: 258.08920893
• SMILES: c12c3c(c(=O)oc2cc(c(c1O)C(=O)C)C)CCC3
• Canonical SMILES: CC(=O)c1c(C)cc2c(c1O)c1CCCc1c(=O)o2
• InChI: InChI=1S/C15H14O4/c1-7-6-11-13(14(17)12(7)8(2)16)9-4-3-5-10(9)15(18)19-11/h6,17H,3-5H2,1-2H3
• InChIKey: MTXQDPGETJSYJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-acetyl-9-hydroxy-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 8-acetyl-9-hydroxy-7-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164276039
• PubChem CID: 17571975

理论计算性质

• Acid pKa: 8.2862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8759468
• LogD (pH = 7.4): 2.8240416
• Log P: 2.876651
• 摩尔折射率: 70.4114 cm^3
• 极化性: 26.617777 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: Derivatives & analogs of Natural Compounds