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

• ChemBase编号: 187329
• 分子式: C26H30O6
• 平均质量: 438.5128
• 单一同位素质量: 438.20423868
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCCCCC)OCc1oc(c(c1)C)C(=O)OC
• Canonical SMILES: CCCCCCc1cc2c(cc1OCc1cc(c(o1)C(=O)OC)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C26H30O6/c1-4-5-6-7-9-17-13-21-19-10-8-11-20(19)25(27)32-23(21)14-22(17)30-15-18-12-16(2)24(31-18)26(28)29-3/h12-14H,4-11,15H2,1-3H3
• InChIKey: VWPSPTZNYBNDHW-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]-3-methylfuran-2-carboxylate
• IUPAC传统名: methyl 5-[({8-hexyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)methyl]-3-methylfuran-2-carboxylate

登记号

• PubChem SID: 164243239
• PubChem CID: 1764550

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.2593603
• LogD (pH = 7.4): 6.2593603
• Log P: 6.2593603
• 摩尔折射率: 121.4434 cm^3
• 极化性: 46.642387 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