2,13-dimethoxy-3,12-dimethyl-6,7,8,9-tetrahydrodibenzo[g,k][1,6]dioxacyclododecine | 934687-23-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噁庚英
• 英文名称: 2,13-dimethoxy-3,12-dimethyl-6,7,8,9-tetrahydrodibenzo[g,k][1,6]dioxacyclododecine
• CAS: 934687-23-7
• 化学式: C₂₂H₂₆O₄
• 分子量: 354.446
• InChiKey: BLIDGXIJJSYPMS-UHFFFAOYSA-N

物化性质

• 沸点：
  495.4±45.0 °C(Predicted)
• 密度：
  1.079±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.04
• 重原子数：
  26.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  36.92
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2,13-dimethoxy-3,12-dimethyl-6,7,8,9-tetrahydrodibenzo[g,k][1,6]dioxacyclododecine 在 1,4-二氧六环 、 dicobalt octacarbonyl 、 potassium tert-butylate 、 溴 作用下， 以 四氢呋喃 、 溶剂黄146 为溶剂， 反应 18.5h， 生成 5,18,25,38,45,58-Hexamethoxy-6,17,26,37,46,57-hexamethyl-9,14,29,34,49,54-hexaoxadecacyclo[40.18.0.02,21.03,8.015,20.022,41.023,28.035,40.043,48.055,60]hexaconta-1,3(8),4,6,15(20),16,18,21,23(28),24,26,35(40),36,38,41,43(48),44,46,55(60),56,58-henicosaene
  参考文献：
  名称：

  Electron Transfer Prompted Ejection of a Tightly Bound K⁺ from the Ethereal Cavity of a Hexaarylbenzene-Based Receptor

  摘要：

  Synthesis of a pair of rotamers (9u/9s) of a hexaarylbenzene derivative containing six (cofacially arranged) electroactive 2,5-dimethoxytolyl groups is described. The toroidal electronic stabilization due to the circular arrangement of aryl groups in 9u/9s leads to the observation of multiple (reversible) oxidation waves and lowering of their E-ox1 by similar to 250 mV relative to model compounds. The binding of K+ to symmetrical rotamer 9s was monitored by an electrochemical method and further confirmed by X-ray crystallography.

  DOI：

  10.1021/ol070122x
• 作为产物：
  描述：

  4-甲氧基-3-甲基苯酚 在 吡啶 、 氢氧化钾 、 四氯化钛 、 三乙胺 、 magnesium chloride 、 锌 作用下， 以 四氢呋喃 、 乙醇 、 乙腈 为溶剂， 反应 96.0h， 生成 2,13-dimethoxy-3,12-dimethyl-6,7,8,9-tetrahydrodibenzo[g,k][1,6]dioxacyclododecine
  参考文献：
  名称：

  Electron Transfer Prompted Ejection of a Tightly Bound K⁺ from the Ethereal Cavity of a Hexaarylbenzene-Based Receptor

  摘要：

  Synthesis of a pair of rotamers (9u/9s) of a hexaarylbenzene derivative containing six (cofacially arranged) electroactive 2,5-dimethoxytolyl groups is described. The toroidal electronic stabilization due to the circular arrangement of aryl groups in 9u/9s leads to the observation of multiple (reversible) oxidation waves and lowering of their E-ox1 by similar to 250 mV relative to model compounds. The binding of K+ to symmetrical rotamer 9s was monitored by an electrochemical method and further confirmed by X-ray crystallography.

  DOI：

  10.1021/ol070122x