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 | 729613-51-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 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
• 英文别名: 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
• CAS: 729613-51-8
• 化学式: C₇₄H₁₀₀O₆S
• 分子量: 1117.67
• InChiKey: BYCYKNUCAMJANL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  22.2
• 重原子数：
  81
• 可旋转键数：
  14
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  103
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-氯甲基吡啶 、 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 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 以70%的产率得到C₈₆H₁₁₀N₂O₆S
  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：

  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

文献信息

• 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
  作者：Yannick Rondelez、Yun Li、Olivia Reinaud

  DOI：10.1016/j.tetlet.2004.04.103

  日期：2004.6

  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.