41-(2-Bromoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9,11,13(41),15,17,19(40),21,23,25(39),27(38),28,30,33(37),34-octadecaene-37,39-diol | 729613-50-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 41-(2-Bromoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9,11,13(41),15,17,19(40),21,23,25(39),27(38),28,30,33(37),34-octadecaene-37,39-diol
• 英文别名: 41-(2-bromoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9,11,13(41),15,17,19(40),21,23,25(39),27(38),28,30,33(37),34-octadecaene-37,39-diol
• CAS: 729613-50-7
• 化学式: C₇₁H₉₃BrO₆
• 分子量: 1122.42
• InChiKey: KVFYEUDYGNHZBZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  21.5
• 重原子数：
  78
• 可旋转键数：
  12
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  77.4
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  异丙硫醇 、 41-(2-Bromoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9,11,13(41),15,17,19(40),21,23,25(39),27(38),28,30,33(37),34-octadecaene-37,39-diol 在 caesium carbonate 作用下， 以 乙腈 为溶剂， 反应 24.0h， 以90%的产率得到5,11,17,23,29,35-Hexatert-butyl-38,40,42-trimethoxy-41-(2-propan-2-ylsulfanylethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9,11,13(41),15,17,19(40),21,23,25(39),27(38),28,30,33(37),34-octadecaene-37,39-diol
  参考文献：
  名称：

  An efficient route to disymmetrically substituted calix[6]arenes. Synthesis of novel ligands presenting a N 2 S or N 3 CO 2 − binding core

  摘要：

  The C-3v tris-inethoxy calix[6]arene was selectively mono-alkylated by dibromoethane yielding a key intermediate for the design of disymmetrically O-substituted calix[6]arenes. Indeed, Subsequent reactions with various functional groups afforded novel calix[6]arene-based biomimetic ligands that present a mixed donor N2S or N3CO2- environment in an efficient way. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2004.04.103
• 作为产物：
  描述：

  1,3,5-trimethoxy-p-tert-butylcalix[6]arene 、 1,2-二溴乙烷 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 4.0h， 以63%的产率得到41-(2-Bromoethoxy)-5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3(42),4,6,9,11,13(41),15,17,19(40),21,23,25(39),27(38),28,30,33(37),34-octadecaene-37,39-diol
  参考文献：
  名称：

  An efficient route to disymmetrically substituted calix[6]arenes. Synthesis of novel ligands presenting a N 2 S or N 3 CO 2 − binding core

  摘要：

  The C-3v tris-inethoxy calix[6]arene was selectively mono-alkylated by dibromoethane yielding a key intermediate for the design of disymmetrically O-substituted calix[6]arenes. Indeed, Subsequent reactions with various functional groups afforded novel calix[6]arene-based biomimetic ligands that present a mixed donor N2S or N3CO2- environment in an efficient way. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2004.04.103

文献信息

• Synthesis and host–guest properties of a calix[6]arene based receptor closed by an internal ion-paired cap
  作者：Jean-Alexandre Richard、Marc Pamart、Nicolas Hucher、Ivan Jabin

  DOI：10.1016/j.tetlet.2008.04.085

  日期：2008.6

  The straightforward synthesis of a C, symmetrical calix[6]arene possessing carboxylic acid groups as well as an ammonium arm is described. This calixarene can encapsulate ammonium ions through a highly selective recognition process thanks to the presence of an internal ion-paired cap that preorganizes the cavity and constitutes an efficient binding site. (c) 2008 Elsevier Ltd. All rights reserved.