Methyl 4,7,10,13,16,22,25,28,31,34,38,43-dodecaoxapentacyclo[17.17.8.239,42.13,35.117,21]octatetraconta-1,3(47),17(48),18,20,35,39,41,45-nonaene-40-carboxylate | 1040090-47-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Methyl 4,7,10,13,16,22,25,28,31,34,38,43-dodecaoxapentacyclo[17.17.8.239,42.13,35.117,21]octatetraconta-1,3(47),17(48),18,20,35,39,41,45-nonaene-40-carboxylate
• CAS: 1040090-47-8
• 化学式: C₃₈H₄₈O₁₄
• 分子量: 728.791
• InChiKey: LCGNGOYYRCXEMZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  52
• 可旋转键数：
  2
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  137
• 氢给体数：
  0
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  Methyl 4,7,10,13,16,22,25,28,31,34,38,43-dodecaoxapentacyclo[17.17.8.239,42.13,35.117,21]octatetraconta-1,3(47),17(48),18,20,35,39,41,45-nonaene-40-carboxylate 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 12.0h， 以90%的产率得到4,7,10,13,16,22,25,28,31,34,38,43-Dodecaoxapentacyclo[17.17.8.239,42.13,35.117,21]octatetraconta-1,3(47),17(48),18,20,35,39,41,45-nonaen-40-ylmethanol
  参考文献：
  名称：

  A New Functional Bis(m-phenylene)-32-crown-10-Based Cryptand Host for Paraquats

  摘要：

  The pseudorotaxane complex of the new hydroxymethyl cryptand 3 with N,N'-dimethyl-4,4'-bipyridinium bis(hexafluorophosphate), PQ(PF6)(2), has an association constant of 2.0(+/- 0.3) x 10(4) M-1. In the crystal structure of 3 center dot PQ(PF6)(2) one of the bonding elements appears to be an aromatic edge-to-face interaction of a paraquat beta-proton with the hydroquinone moiety; this is the first time this interaction has been reported between a cryptand and paraquat.

  DOI：

  10.1021/jo8006368
• 作为产物：
  描述：

  2,5-二羟基苯甲酸甲酯 、 bis(5-bromomethyl-m-phenylene)-32-crown-10 在 四丁基碘化铵 、 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 120.0h， 以55%的产率得到Methyl 4,7,10,13,16,22,25,28,31,34,38,43-dodecaoxapentacyclo[17.17.8.239,42.13,35.117,21]octatetraconta-1,3(47),17(48),18,20,35,39,41,45-nonaene-40-carboxylate
  参考文献：
  名称：

  A New Functional Bis(m-phenylene)-32-crown-10-Based Cryptand Host for Paraquats

  摘要：

  The pseudorotaxane complex of the new hydroxymethyl cryptand 3 with N,N'-dimethyl-4,4'-bipyridinium bis(hexafluorophosphate), PQ(PF6)(2), has an association constant of 2.0(+/- 0.3) x 10(4) M-1. In the crystal structure of 3 center dot PQ(PF6)(2) one of the bonding elements appears to be an aromatic edge-to-face interaction of a paraquat beta-proton with the hydroquinone moiety; this is the first time this interaction has been reported between a cryptand and paraquat.

  DOI：

  10.1021/jo8006368