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

• ChemBase编号: 187249
• 分子式: C18H20O5
• 平均质量: 316.3484
• 单一同位素质量: 316.13107374
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)OC(C)C)CCC3
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C18H20O5/c1-10(2)22-16(19)9-21-15-8-7-13-12-5-4-6-14(12)18(20)23-17(13)11(15)3/h7-8,10H,4-6,9H2,1-3H3
• InChIKey: JVFGOVGADBUNEC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243159
• PubChem CID: 2888135

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.212158
• LogD (pH = 7.4): 3.212158
• Log P: 3.212158
• 摩尔折射率: 84.512 cm^3
• 极化性: 32.92895 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 5
• 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