cryptophane-122 | 1287268-79-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: cryptophane-122
• 英文别名: 9,12,30,33,43,45-Hexaoxadecacyclo[20.20.3.38,37.316,29.113,17.134,38.03,40.019,24.05,48.026,51]tripentaconta-1,3(40),5(48),6,8(49),13(53),14,16,19(24),20,22,26(51),27,29(50),34(46),35,37,41-octadecaene；9,12,30,33,43,45-hexaoxadecacyclo[20.20.3.38,37.316,29.113,17.134,38.03,40.019,24.05,48.026,51]tripentaconta-1,3(40),5(48),6,8(49),13(53),14,16,19(24),20,22,26(51),27,29(50),34(46),35,37,41-octadecaene
• CAS: 1287268-79-4
• 化学式: C₄₇H₄₀O₆
• 分子量: 700.831
• InChiKey: DHKSSZIIELXZQP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.8
• 重原子数：
  53
• 可旋转键数：
  0
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  55.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  溴氯甲烷 、 5,8,26,29-Tetraoxanonacyclo[28.12.3.39,22.14,42.121,25.014,19.033,44.035,40.012,49]pentaconta-1(42),2,4(46),9(50),10,12(49),14(19),15,17,21,23,25(47),30(45),31,33(44),35(40),36,38-octadecaene-16,37-diol 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 以23%的产率得到cryptophane-122
  参考文献：
  名称：

  Design and Synthesis of New Cryptophanes with Intermediate Cavity Sizes

  摘要：

  The development of molecular imaging using hyperpolarized xenon MRI needs highly optimized biosensors. Cryptophane-111 and cryptophane-222 are promising candidates that show complementary encapsulation properties although they only differ by the length of the three alkane linkers joining two cyclotriphenolene units. Cryptophanes containing both methoxy and ethoxy linkers have never been synthesized. Here we synthesize two new cages with intermediate internal volumes, in two steps from cyclotriphenolene.

  DOI：

  10.1021/ol2005215