3-methyl-1-(2-oxopropoxy)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase编号: 311485
• 分子式: C17H18O4
• 平均质量: 286.32242
• 单一同位素质量: 286.12050906
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)C)C
• Canonical SMILES: CC(=O)COc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C17H18O4/c1-10-7-14(20-9-11(2)18)16-12-5-3-4-6-13(12)17(19)21-15(16)8-10/h7-8H,3-6,9H2,1-2H3
• InChIKey: PHOCJILNWAFVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-oxopropoxy)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC传统名: 3-methyl-1-(2-oxopropoxy)-7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• 别名: 3-methyl-1-(2-oxopropoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

登记号

• CAS号: 307550-58-9
• MDL号: MFCD01877944

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.067075
• LogD (pH = 7.4): 3.067075
• Log P: 3.067075
• 摩尔折射率: 78.7276 cm^3
• 极化性: 30.379953 Å^3
• 极化表面积: 52.6 Å^2