4-(methoxycarbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-oxo-2H-chromene-3-carboxylate

• ChemBase编号: 198044
• 分子式: C22H24O6
• 平均质量: 384.42236
• 单一同位素质量: 384.15728849
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)OC1C2(C(C(C1)(C(=O)OC)CC2)(C)C)C
• Canonical SMILES: COC(=O)C12CCC(C2(C)C)(C(C1)OC(=O)c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C22H24O6/c1-20(2)21(3)9-10-22(20,19(25)26-4)12-16(21)28-18(24)14-11-13-7-5-6-8-15(13)27-17(14)23/h5-8,11,16H,9-10,12H2,1-4H3
• InChIKey: HRLPOZCJNLVAKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxycarbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-oxo-2H-chromene-3-carboxylate
• IUPAC传统名: 4-(methoxycarbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-oxochromene-3-carboxylate

登记号

• PubChem SID: 164253954
• PubChem CID: 2946103

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8954988
• LogD (pH = 7.4): 3.8954988
• Log P: 3.8954988
• 摩尔折射率: 100.4064 cm^3
• 极化性: 39.744003 Å^3
• 极化表面积: 78.9 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