1,3-di(cyclohexa-1,4-dienyl)-2-(cyclohexa-1,4-dienylmethyl)propan-2-ol | 1356013-82-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,3-di(cyclohexa-1,4-dienyl)-2-(cyclohexa-1,4-dienylmethyl)propan-2-ol
• CAS: 1356013-82-5
• 化学式: C₂₂H₂₈O
• 分子量: 308.464
• InChiKey: PFTWCQNLPHIFER-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.72
• 重原子数：
  23.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 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：

  1,3-di(cyclohexa-1,4-dienyl)-2-(cyclohexa-1,4-dienylmethyl)propan-2-ol 在 臭氧 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  Hydrogen Bonded Arrays: The Power of Multiple Hydrogen Bonds

  摘要：

  Hydrogen bond interactions in small covalent model compounds (i.e., deprotonated polyhydroxy alcohols) were measured by negative ion photoelectron spectroscopy. The experimentally determined vertical and adiabatic electron detachment energies for (HOCH2CH2)(2)CHO- (2a), (HOCH2CH2)(3)CO- (3a), and (HOCH2CH2CH(OH)CH2)(3)CO- (4a) reveal that hydrogen-bonded networks can provide enormous stabilizations and that a single charge center not only can be stabilized by up to three hydrogen bonds but also can increase the interaction energy between noncharged OH groups by 5.8 kcal mol(-1) or more per hydrogen bond. This can lead to pK(a) values that are very different from those in water and can provide some of the impetus for catalytic processes.

  DOI：

  10.1021/ja2081907
• 作为产物：
  描述：

  2-苄基-1,3-二苯基-2-丙醇 在 lithium 作用下， 以 氨 、 叔丁醇 为溶剂， 以76%的产率得到1,3-di(cyclohexa-1,4-dienyl)-2-(cyclohexa-1,4-dienylmethyl)propan-2-ol
  参考文献：
  名称：

  Hydrogen Bonded Arrays: The Power of Multiple Hydrogen Bonds

  摘要：

  Hydrogen bond interactions in small covalent model compounds (i.e., deprotonated polyhydroxy alcohols) were measured by negative ion photoelectron spectroscopy. The experimentally determined vertical and adiabatic electron detachment energies for (HOCH2CH2)(2)CHO- (2a), (HOCH2CH2)(3)CO- (3a), and (HOCH2CH2CH(OH)CH2)(3)CO- (4a) reveal that hydrogen-bonded networks can provide enormous stabilizations and that a single charge center not only can be stabilized by up to three hydrogen bonds but also can increase the interaction energy between noncharged OH groups by 5.8 kcal mol(-1) or more per hydrogen bond. This can lead to pK(a) values that are very different from those in water and can provide some of the impetus for catalytic processes.

  DOI：

  10.1021/ja2081907