6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl acetate

• ChemBase编号: 186945
• 分子式: C15H14O4
• 平均质量: 258.26926
• 单一同位素质量: 258.08920893
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)C)CCC3
• Canonical SMILES: CC(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C15H14O4/c1-8-13(18-9(2)16)7-6-11-10-4-3-5-12(10)15(17)19-14(8)11/h6-7H,3-5H2,1-2H3
• InChIKey: MBMWUMLOUGHXEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl acetate
• IUPAC传统名: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl acetate

登记号

• PubChem SID: 164242855
• PubChem CID: 2789355

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.57983
• LogD (pH = 7.4): 2.57983
• Log P: 2.57983
• 摩尔折射率: 69.1601 cm^3
• 极化性: 26.700705 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 2
• 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