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

• ChemBase编号: 122636
• 分子式: C15H14O4
• 平均质量: 258.26926
• 单一同位素质量: 258.08920893
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc(c(c2C)O)C(=O)C
• Canonical SMILES: CC(=O)c1cc2c(c(c1O)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C15H14O4/c1-7-13(17)11(8(2)16)6-12-9-4-3-5-10(9)15(18)19-14(7)12/h6,17H,3-5H2,1-2H3
• InChIKey: BQUYQFDMAFNIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-acetyl-7-hydroxy-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 8-acetyl-7-hydroxy-6-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one
• 别名: 8-acetyl-7-hydroxy-6-methyl-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

登记号

• PubChem SID: 162216989
• PubChem CID: 17571611

理论计算性质

• Acid pKa: 8.828111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8764486
• LogD (pH = 7.4): 2.8608594
• Log P: 2.876651
• 摩尔折射率: 70.4114 cm^3
• 极化性: 26.617018 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