methyl 2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanoate

• ChemBase编号: 187041
• 分子式: C17H18O5
• 平均质量: 302.32182
• 单一同位素质量: 302.11542368
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)OC)C)CCC3
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C17H18O5/c1-9-14(21-10(2)16(18)20-3)8-7-12-11-5-4-6-13(11)17(19)22-15(9)12/h7-8,10H,4-6H2,1-3H3
• InChIKey: HUEQCELAOKWRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanoate
• IUPAC传统名: methyl 2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)propanoate

登记号

• PubChem SID: 164242951
• PubChem CID: 3571169

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0075393
• LogD (pH = 7.4): 3.0075393
• Log P: 3.0075393
• 摩尔折射率: 79.8385 cm^3
• 极化性: 31.09375 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 4
• 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