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

• ChemBase编号: 194958
• 分子式: C21H18O5
• 平均质量: 350.36462
• 单一同位素质量: 350.11542368
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H18O5/c1-12-18(25-20(22)13-5-3-6-14(11-13)24-2)10-9-16-15-7-4-8-17(15)21(23)26-19(12)16/h3,5-6,9-11H,4,7-8H2,1-2H3
• InChIKey: OXQFGGUKXYXSHO-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 3-methoxybenzoate
• IUPAC传统名: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 3-methoxybenzoate

登记号

• PubChem SID: 164250868
• PubChem CID: 1798511

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.476333
• LogD (pH = 7.4): 4.476333
• Log P: 4.476333
• 摩尔折射率: 96.2938 cm^3
• 极化性: 36.932503 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