7,7,13,13,25,25,31,31,40,40,47,47-hexakis(3′,3′-dimethyl-1′,5 ′-dioxapentan-1′,5′ -diyl)-5,15,23,33,48,45-hexaoxaheptacyclo[26.8.4.410,19.13,35.18,12.117,21.126.30]-octatetraconta-1,3(41),8(48),9,11,17(43),18,20,26(42),27,29,35-dodecaene | 1450880-45-1

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 7,7,13,13,25,25,31,31,40,40,47,47-hexakis(3′,3′-dimethyl-1′,5 ′-dioxapentan-1′,5′ -diyl)-5,15,23,33,48,45-hexaoxaheptacyclo[26.8.4.410,19.13,35.18,12.117,21.126.30]-octatetraconta-1,3(41),8(48),9,11,17(43),18,20,26(42),27,29,35-dodecaene
• 英文别名: 7,7,13,13,25,25,31,31,40,40,47,47-hexakis(3′,3′-dimethyl-1′,5 ′-dioxapentan-1′,5′-diyl)-5,15,23,33,48,45-hexaoxaheptacyclo[26.8.4.4^10,19.1^3,35.1^8,12.1^17,21.1^26.30]-octatetraconta-1,3(41),8(48),9,11,17(43),18,20,26(42),27,29,35-dodecaene
• CAS: 1450880-45-1
• 化学式: C₇₂H₈₄O₂₄
• 分子量: 1333.44
• InChiKey: RADAQKHRRPKJEL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.12
• 重原子数：
  96.0
• 可旋转键数：
  0.0
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  268.56
• 氢给体数：
  0.0
• 氢受体数：
  24.0

反应信息

• 作为产物：
  描述：

  1,3,5-tris(5,5-dimethyl-2-hydroxymethyl-1,3-dioxan-2-yl)benzene 、 1,3,5-苯三甲酰氯 在 4-二甲氨基吡啶 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 以38%的产率得到7,7,13,13,25,25,31,31,40,40,47,47-hexakis(3′,3′-dimethyl-1′,5 ′-dioxapentan-1′,5′ -diyl)-5,15,23,33,48,45-hexaoxaheptacyclo[26.8.4.410,19.13,35.18,12.117,21.126.30]-octatetraconta-1,3(41),8(48),9,11,17(43),18,20,26(42),27,29,35-dodecaene
  参考文献：
  名称：

  Cryptands with 1,3,5-Tris(1′,3′-dioxan-2′-yl)-benzene Units: Synthesis and Structural Investigations

  摘要：

  Various cryptands based on 1,3-dioxane decorated 1,3,5-trisubstituted-benzene building blocks, connected by different chains (exhibiting ester, ether, or triazol groups) to several units with C-3 symmetry, are reported. The structure of the compounds was investigated by single crystal X-ray diffraction, NMR, and MS. The role of the 1,3-dioxane units was targeted to ensure the preorganization of the substrate for the macrocyclization reactions on one side, and for easier NMR assignment of the structure of the cryptands on the other side.

  DOI：

  10.1021/jo401432y