methyl 2-({4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate

• ChemBase编号: 184362
• 分子式: C18H20O5
• 平均质量: 316.3484
• 单一同位素质量: 316.13107374
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCC)OCC(=O)OC
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)OC)oc(=O)c1c2CCC1
• InChI: InChI=1S/C18H20O5/c1-3-5-11-8-14-12-6-4-7-13(12)18(20)23-16(14)9-15(11)22-10-17(19)21-2/h8-9H,3-7,10H2,1-2H3
• InChIKey: OQEAZNIWKIDSGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate
• IUPAC传统名: methyl 2-({4-oxo-8-propyl-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetate

登记号

• PubChem SID: 164240272
• PubChem CID: 1779185

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3279123
• LogD (pH = 7.4): 3.3279123
• Log P: 3.3279123
• 摩尔折射率: 84.5466 cm^3
• 极化性: 32.92653 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 6
• 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