tetraethyl 2,4,8,10-tetramethyl-6,12-bis(4-fluorophenyl)-3,9-dioxapentacyclo[6.4.0.0(2,7).0(4,11).0(5,10)]dodecane-1,5,7,11-tetracarboxylate | 1352642-77-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: tetraethyl 2,4,8,10-tetramethyl-6,12-bis(4-fluorophenyl)-3,9-dioxapentacyclo[6.4.0.0(2,7).0(4,11).0(5,10)]dodecane-1,5,7,11-tetracarboxylate
• 英文别名: Tetraethyl 6,12-bis(4-fluorophenyl)-2,4,8,10-tetramethyl-3,9-dioxapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
• CAS: 1352642-77-3
• 化学式: C₃₈H₄₂F₂O₁₀
• 分子量: 696.742
• InChiKey: DAQDWKQJWXWHDO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  50
• 可旋转键数：
  14
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  124
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  diethyl 2,6-dimethyl-4-(4-fluorophenyl)-4H-pyran-3,5-dicarboxylate 以 甲醇 为溶剂， 反应 40.0h， 以26.8%的产率得到tetraethyl 2,4,8,10-tetramethyl-6,12-bis(4-fluorophenyl)-3,9-dioxapentacyclo[6.4.0.0(2,7).0(4,11).0(5,10)]dodecane-1,5,7,11-tetracarboxylate
  参考文献：
  名称：

  Synthesis, NMR analysis and X-ray crystal structure of 6,12-bis(4-fluorophenyl)-3,9-dioxatetraasterane

  摘要：

  Tetraethyl 2,4,8,10-tetra methy1-6,1 2-bis(4-fluorophenyl)-3,9-dioxapentacyclol[6.4.0.0(2.7).0(4.11).0(5,10)]dode-cane-1,5,7,11-tetracarboxylate (1, simplified as 6,12-bis(4-fluorophenyl)-3,9-dioxatetraasterane) was synthesized by [2 + 2] photocyclization of diethyl 2,6-dimethyl-4-(4-fluorophenyl)-4H-pyran-3,5-dicarboxylate (2) in solution. The NMR analysis of 1 is discussed in detail by the splittings and assignments of signals according to the three-dimensional structure. Single-crystal X-ray diffraction shows that 1 is situated on an inversion center. The molecular symmetry is close to C-2h except for the terminal ethyl groups. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.09.056