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

• ChemBase编号: 192119
• 分子式: C18H14O5
• 平均质量: 310.30076
• 单一同位素质量: 310.08412355
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)c1occc1)CCC3
• Canonical SMILES: O=C(c1ccco1)Oc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C18H14O5/c1-10-14(22-18(20)15-6-3-9-21-15)8-7-12-11-4-2-5-13(11)17(19)23-16(10)12/h3,6-9H,2,4-5H2,1H3
• InChIKey: XCVIFCBSMKJKCQ-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 furan-2-carboxylate
• IUPAC传统名: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl furan-2-carboxylate

登记号

• PubChem SID: 164248029
• PubChem CID: 807199

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6942508
• LogD (pH = 7.4): 3.6942508
• Log P: 3.6942508
• 摩尔折射率: 82.2215 cm^3
• 极化性: 31.316217 Å^3
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 3
• 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