1,1-bis(4-homoadamanten-4-yl)-2,2-dimethylpropanol | 762245-93-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,1-bis(4-homoadamanten-4-yl)-2,2-dimethylpropanol
• CAS: 762245-93-2
• 化学式: C₂₇H₄₀O
• 分子量: 380.614
• InChiKey: GWXDQXVMKDYUHU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.53
• 重原子数：
  28.0
• 可旋转键数：
  2.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  20.23
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  1,1-bis(4-homoadamanten-4-yl)-2,2-dimethylpropanol 在 silver hexafluoroantimonate 、 potassium hydride 、 对甲苯磺酸 作用下， 以 四氢呋喃 、 氘代四氢呋喃 、 乙醚 为溶剂， 反应 35.17h， 生成
  参考文献：
  名称：

  Spin-Localized Cyclopentadienyl Radical Annelated with Homoadamantene Frameworks:  Isolation, X-ray Crystal Structure, and ESR Characterization

  摘要：

  A cyclopentadienyl radical annelated with two homoadamantene frameworks 1 was synthesized and isolated in stable, crystalline form by the single-electron oxidation of the corresponding cyclopentadienyl anion. The X-ray structure clearly demonstrated distinct bond alternation in the cyclopentadienyl ring, suggesting that radical 1 has the characteristics of a spin-localized 2,4-cyclopentadien-1-yl radical. The two homoadamantene frameworks are nonequivalent in crystals at 100 K, while ESR spectra indicated that they are equivalent in toluene at room temperature due to rapid changes in conformation.

  DOI：

  10.1021/ja046617o
• 作为产物：
  描述：

  trans-4,5-dibromohomoadamantane 在 potassium tert-butylate 、 叔丁基锂 作用下， 以 四氢呋喃 、 乙醚 、 正戊烷 为溶剂， 反应 1.33h， 生成 1,1-bis(4-homoadamanten-4-yl)-2,2-dimethylpropanol
  参考文献：
  名称：

  Spin-Localized Cyclopentadienyl Radical Annelated with Homoadamantene Frameworks:  Isolation, X-ray Crystal Structure, and ESR Characterization

  摘要：

  A cyclopentadienyl radical annelated with two homoadamantene frameworks 1 was synthesized and isolated in stable, crystalline form by the single-electron oxidation of the corresponding cyclopentadienyl anion. The X-ray structure clearly demonstrated distinct bond alternation in the cyclopentadienyl ring, suggesting that radical 1 has the characteristics of a spin-localized 2,4-cyclopentadien-1-yl radical. The two homoadamantene frameworks are nonequivalent in crystals at 100 K, while ESR spectra indicated that they are equivalent in toluene at room temperature due to rapid changes in conformation.

  DOI：

  10.1021/ja046617o