6-methyl-7-[(3-oxobutan-2-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 185796
• 分子式: C17H18O4
• 平均质量: 286.32242
• 单一同位素质量: 286.12050906
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)C)C)CCC3
• Canonical SMILES: CC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C17H18O4/c1-9-15(20-11(3)10(2)18)8-7-13-12-5-4-6-14(12)17(19)21-16(9)13/h7-8,11H,4-6H2,1-3H3
• InChIKey: ANTORTVDEMMQRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-7-[(3-oxobutan-2-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 6-methyl-7-[(3-oxobutan-2-yl)oxy]-1H,2H,3H-cyclopenta[c]chromen-4-one
• 别名: 6-methyl-7-(1-methyl-2-oxopropoxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

登记号

• CAS号: 314743-74-3
• MDL号: MFCD01845139
• PubChem SID: 164241706
• PubChem CID: 2789359

理论计算性质

• Acid pKa: 18.155418
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1912706
• LogD (pH = 7.4): 3.1912706
• Log P: 3.1912706
• 摩尔折射率: 78.6205 cm^3
• 极化性: 30.379734 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 3
• 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