3,9,15,21,27,42-Hexatert-butyl-31,34,37-trioxaoctacyclo[27.9.7.17,11.113,17.119,23.140,44.05,38.025,30]nonatetraconta-1,3,5(38),7,9,11(49),13,15,17(48),19(47),20,22,25(30),26,28,40,42,44(46)-octadecaene-46,47,48,49-tetrol | 222549-99-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3,9,15,21,27,42-Hexatert-butyl-31,34,37-trioxaoctacyclo[27.9.7.17,11.113,17.119,23.140,44.05,38.025,30]nonatetraconta-1,3,5(38),7,9,11(49),13,15,17(48),19(47),20,22,25(30),26,28,40,42,44(46)-octadecaene-46,47,48,49-tetrol
• CAS: 222549-99-7
• 化学式: C₇₀H₉₀O₇
• 分子量: 1043.48
• InChiKey: XWHPEADIKPQSGF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19.7
• 重原子数：
  77
• 可旋转键数：
  6
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  109
• 氢给体数：
  4
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  二乙二醇双对甲苯磺酸酯 、 3,9,15,21,27,42-Hexatert-butyl-31,34,37-trioxaoctacyclo[27.9.7.17,11.113,17.119,23.140,44.05,38.025,30]nonatetraconta-1,3,5(38),7,9,11(49),13,15,17(48),19(47),20,22,25(30),26,28,40,42,44(46)-octadecaene-46,47,48,49-tetrol 在 PEG-400 、 sodium hydroxide 作用下， 以 甲苯 为溶剂， 以71%的产率得到2-[2-[[3,9,15,21,27,42-Hexatert-butyl-46,48-dihydroxy-49-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]-31,34,37-trioxaoctacyclo[27.9.7.17,11.113,17.119,23.140,44.05,38.025,30]nonatetraconta-1(38),2,4,7,9,11(49),13(48),14,16,19(47),20,22,25,27,29,40(46),41,43-octadecaen-47-yl]oxy]ethoxy]ethyl 4-methylbenzenesulfonate
  参考文献：
  名称：

  Syntheses of Lower-Rim-1,3-Crowned Calix[6]Arenes and their Complexation Abilities Toward Cations

  摘要：

  An approach to lower-rim-1,3-crowned calix[6]arene and its derivatives in one-pot process has been accomplished. In the presence of very excess Na2CO3 (27-150 equivalent per mole p-tert-butylcalix[6]arene 1) in acetonitrile, the lower-rim-1,3-bridged calix[6]crown-3 (4), the bistosylethoxy-ethyl derivative of 4 (5), as well as the intermediate of 4, monotosylethoxyethyl p-tert-butylcalix[6]arene 3, were obtained in rational yields, the distribution of the three compounds varied with the amount of the base used and other selected experimental conditions. 4 exhibits high selectivity towards Li+. 3 may be the first example of ionophore with high Et2NH2+ selectivity.

  DOI：

  10.1080/00397919908085820
• 作为产物：
  描述：

  4-叔丁基杯[6]芳烃 、 二乙二醇双对甲苯磺酸酯 在 sodium carbonate 作用下， 以 乙腈 为溶剂， 反应 48.0h， 生成 3,9,15,21,27,42-Hexatert-butyl-31,34,37-trioxaoctacyclo[27.9.7.17,11.113,17.119,23.140,44.05,38.025,30]nonatetraconta-1,3,5(38),7,9,11(49),13,15,17(48),19(47),20,22,25(30),26,28,40,42,44(46)-octadecaene-46,47,48,49-tetrol 、 2-[2-[[3,9,15,21,27,42-Hexatert-butyl-46,48-dihydroxy-49-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]-31,34,37-trioxaoctacyclo[27.9.7.17,11.113,17.119,23.140,44.05,38.025,30]nonatetraconta-1(38),2,4,7,9,11(49),13(48),14,16,19(47),20,22,25,27,29,40(46),41,43-octadecaen-47-yl]oxy]ethoxy]ethyl 4-methylbenzenesulfonate
  参考文献：
  名称：

  Syntheses of Lower-Rim-1,3-Crowned Calix[6]Arenes and their Complexation Abilities Toward Cations

  摘要：

  An approach to lower-rim-1,3-crowned calix[6]arene and its derivatives in one-pot process has been accomplished. In the presence of very excess Na2CO3 (27-150 equivalent per mole p-tert-butylcalix[6]arene 1) in acetonitrile, the lower-rim-1,3-bridged calix[6]crown-3 (4), the bistosylethoxy-ethyl derivative of 4 (5), as well as the intermediate of 4, monotosylethoxyethyl p-tert-butylcalix[6]arene 3, were obtained in rational yields, the distribution of the three compounds varied with the amount of the base used and other selected experimental conditions. 4 exhibits high selectivity towards Li+. 3 may be the first example of ionophore with high Et2NH2+ selectivity.

  DOI：

  10.1080/00397919908085820

文献信息

• Selective bridging of p-tert-butylcalix[6]arene with polyethylene glycol ditosylates
  作者：Jiansen Li、Yuanyin Chen、Xueran Lu

  DOI：10.1016/s0040-4020(99)00578-5

  日期：1999.8

  A convenient method for preparing various p-tert-butylcalix[6]crowns and related compounds has been developed. By refluxing p-tert-butylcalix[6]arene with ethylene glycol ditosylate or polyethylene glycol ditosylates using K2CO3 as a base in acetonitrile, 1,2-ethylenecalix[6]arene, 1,3- and 1,4-calix[6]crown-3, 1,3- and 1,4-calix[6]crown-4, 1,4-calix[6]benzocrown-4, 1,2- and 1,3-calix[6]crown-5 were obtained selectively. A rather flattened (o, o, o, o, o, o) conformation, adopted by the constrained 1,4-calix[6]crown-3 at ambient temperature, was observed for the first time. (C) 1999 Elsevier Science Ltd. All rights reserved.
• Syntheses of Lower-Rim-1,3-Crowned Calix[6]Arenes and their Complexation Abilities Toward Cations
  作者：Yuanyin Chen、Jiansen Li、Jun Xin、Zhenlin Zhong、Shulin Gong、Xueran Lu

  DOI：10.1080/00397919908085820

  日期：1999.2

  An approach to lower-rim-1,3-crowned calix[6]arene and its derivatives in one-pot process has been accomplished. In the presence of very excess Na2CO3 (27-150 equivalent per mole p-tert-butylcalix[6]arene 1) in acetonitrile, the lower-rim-1,3-bridged calix[6]crown-3 (4), the bistosylethoxy-ethyl derivative of 4 (5), as well as the intermediate of 4, monotosylethoxyethyl p-tert-butylcalix[6]arene 3, were obtained in rational yields, the distribution of the three compounds varied with the amount of the base used and other selected experimental conditions. 4 exhibits high selectivity towards Li+. 3 may be the first example of ionophore with high Et2NH2+ selectivity.