7-methyl-9-(2-oxopropoxy)-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 311478
• 分子式: C16H16O4
• 平均质量: 272.29584
• 单一同位素质量: 272.10485899
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)C)C
• Canonical SMILES: CC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C16H16O4/c1-9-6-13(19-8-10(2)17)15-11-4-3-5-12(11)16(18)20-14(15)7-9/h6-7H,3-5,8H2,1-2H3
• InChIKey: WWBYWMIJGJHPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-9-(2-oxopropoxy)-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 7-methyl-9-(2-oxopropoxy)-1H,2H,3H-cyclopenta[c]chromen-4-one
• 别名: 7-methyl-9-(2-oxopropoxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

登记号

• CAS号: 307549-57-1
• MDL号: MFCD01951894

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6225064
• LogD (pH = 7.4): 2.6225064
• Log P: 2.6225064
• 摩尔折射率: 74.1266 cm^3
• 极化性: 28.54235 Å^3
• 极化表面积: 52.6 Å^2