methyl 5-[({8-hexyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate

• ChemBase编号: 186756
• 分子式: C25H28O6
• 平均质量: 424.48622
• 单一同位素质量: 424.18858862
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCCCCC)OCc1oc(C(=O)OC)cc1
• Canonical SMILES: CCCCCCc1cc2c(cc1OCc1ccc(o1)C(=O)OC)oc(=O)c1c2CCC1
• InChI: InChI=1S/C25H28O6/c1-3-4-5-6-8-16-13-20-18-9-7-10-19(18)24(26)31-23(20)14-22(16)29-15-17-11-12-21(30-17)25(27)28-2/h11-14H,3-10,15H2,1-2H3
• InChIKey: NDRRSNMANSBEFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[({8-hexyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate
• IUPAC传统名: methyl 5-[({8-hexyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate

登记号

• PubChem SID: 164242666
• PubChem CID: 1756814

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.745939
• LogD (pH = 7.4): 5.745939
• Log P: 5.745939
• 摩尔折射率: 116.4022 cm^3
• 极化性: 44.881157 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds