5',4''-dimethyl-8,11,14,17-tetraoxa-6,7;18,19-dibenzocyclononadeca-6,18-diene-1,5-dione | 134481-07-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5',4''-dimethyl-8,11,14,17-tetraoxa-6,7;18,19-dibenzocyclononadeca-6,18-diene-1,5-dione
• 英文别名: 9,26-dimethyl-13,16,19,22-tetraoxatricyclo[21.4.0.07,12]heptacosa-1(23),7(12),8,10,24,26-hexaene-2,6-dione
• CAS: 134481-07-5
• 化学式: C₂₅H₃₀O₆
• 分子量: 426.51
• InChiKey: RIIGLCBSBXXJCF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.34
• 重原子数：
  31.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  71.06
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  5',4''-dimethyl-8,11,14,17-tetraoxa-6,7;18,19-dibenzocyclononadeca-6,18-diene-1,5-dione 在 tetrafluoroboric acid 、 三苯基甲醇 作用下， 以 乙酸酐 为溶剂， 反应 0.5h， 以93%的产率得到5',4''-dimethyl-4,7,10,13-tetraoxa-20-oxonia-2,3;14,15-dibenzobicyclo<14,3,1>icosa-1(20),2,14,16,18-pentaene tetrafluoroborate
  参考文献：
  名称：

  Synthesis and conformational aspects of corands incorporating pyrylium, thiopyrylium and pyridine subunits

  摘要：

  The pyrylium corands 1a, 1b and the thiopyrylium corands 2a, 2b, were prepared in good yields by heterocyclization of the macrocyclic 1,5-pentanediones 4a, 4b, whereas the pyridine corands 3a, 3b were obtained by reacting 1a and 1b, respectively, with ammonium acetate. NMR data and molecular mechanics calculations suggest that the heteroaromatic nuclei tend to fill the cavity of the macrorings.

  DOI：

  10.1016/s0040-4020(01)96109-5
• 作为产物：
  描述：

  对甲苯甲醚 在 三氯化铝 、 四甲基氢氧化铵 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 2.0h， 生成 5',4''-dimethyl-8,11,14,17-tetraoxa-6,7;18,19-dibenzocyclononadeca-6,18-diene-1,5-dione
  参考文献：
  名称：

  Synthesis and conformational aspects of corands incorporating pyrylium, thiopyrylium and pyridine subunits

  摘要：

  The pyrylium corands 1a, 1b and the thiopyrylium corands 2a, 2b, were prepared in good yields by heterocyclization of the macrocyclic 1,5-pentanediones 4a, 4b, whereas the pyridine corands 3a, 3b were obtained by reacting 1a and 1b, respectively, with ammonium acetate. NMR data and molecular mechanics calculations suggest that the heteroaromatic nuclei tend to fill the cavity of the macrorings.

  DOI：

  10.1016/s0040-4020(01)96109-5