2-(4-bromophenyl)-5,5-dimethyl-2-pentyl-1,3-dioxane | 1006603-37-7

• 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: 2-(4-bromophenyl)-5,5-dimethyl-2-pentyl-1,3-dioxane
• CAS: 1006603-37-7
• 化学式: C₁₇H₂₅BrO₂
• 分子量: 341.288
• InChiKey: HDRLSPUZBNGSGA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.26
• 重原子数：
  20.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  18.46
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  2-(4-bromophenyl)-5,5-dimethyl-2-pentyl-1,3-dioxane 、 硼酸三甲酯 在 magnesium 作用下， 以 四氢呋喃 为溶剂， 反应 12.0h， 生成
  参考文献：
  名称：

  A Versatile Synthesis of Electroactive Stilbenoprismands for Effective Binding of Metal Cations

  摘要：

  A versatile synthesis of a new class of polyaromatic receptors (stilbenoprismands) containing a Delta-shaped cavity similar to that of the pi-prismand together with an intimately coupled electroactive stilbenoid moiety was accomplished via an efficient intramolecular McMurry coupling reaction. The presence of the Delta-shaped cavity in stilbenoprismands allows an efficient binding of a single silver cation as probed by H-1 NMR spectroscopy. Electron-rich stilbenoprismands undergo a ready oxidation to their highly robust cation-radical and dicationic salts. X-ray structure determination of a representative dicationic stilbenoprismand showed that the charges were largely localized on the tetraarylethylene moiety, which results in a twisting of the ethylenic C=C bond by similar to 35 degrees. Moreover, the electronic coupling among the stilbenoid and pi-prisrnand moieties in various stilbenoprismands was briefly probed by optical methods.

  DOI：

  10.1021/jo802579f
• 作为产物：
  描述：

  4’-溴苯己酮 、 2,2-二甲基-1,3-丙二醇 在 对甲苯磺酸 作用下， 以 甲苯 为溶剂， 以86%的产率得到2-(4-bromophenyl)-5,5-dimethyl-2-pentyl-1,3-dioxane
  参考文献：
  名称：

  Duplexiphane:  A Polyaromatic Receptor Containing Two Adjoined Δ-Shaped Cavities for an Efficient Hopping of a Single Silver Cation

  摘要：

  A simple synthesis of a polyaromatic receptor (i.e., duplexiphane) containing two adjoined A-shaped cavities is accomplished via an intramolecular (double) McMurry coupling, and its structure is established by X-ray crystallography. The binding of silver cation to duplexiphane showed that it binds only a single silver cation with significantly higher efficiency (>100 times) than a model compound containing only one pi-prismand-like cavity, and the single silver cation hops intramolecularly between the two adjoined cavities in duplexiphane.

  DOI：

  10.1021/ol7026762