Methyl 4-[4-[9-[4-(5-methoxy-2-methyl-5-oxopentan-2-yl)phenyl]-2,9-dimethyldecan-2-yl]phenyl]-4-methylpentanoate | 179026-82-5

• 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: Methyl 4-[4-[9-[4-(5-methoxy-2-methyl-5-oxopentan-2-yl)phenyl]-2,9-dimethyldecan-2-yl]phenyl]-4-methylpentanoate
• CAS: 179026-82-5
• 化学式: C₃₈H₅₈O₄
• 分子量: 578.876
• InChiKey: ZCQDQXODKZZKNV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.8
• 重原子数：
  42
• 可旋转键数：
  19
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Methyl 4-[4-[9-[4-(5-methoxy-2-methyl-5-oxopentan-2-yl)phenyl]-2,9-dimethyldecan-2-yl]phenyl]-4-methylpentanoate 在 盐酸 、 sodium 、 mercury dichloride 、 锌 作用下， 以 溶剂黄146 、 xylene 为溶剂， 反应 78.0h， 生成 2,2,9,9,14,14,21,21-Octamethyltricyclo[20.2.2..2.^10,13]octacosa-10,12,22,25,27-hexaene
  参考文献：
  名称：

  Conformational study of the higher [n.n]paracylophanes: evaluation as potential hosts for molecular halogens and benzenes

  摘要：

  A fundamental study of the conformations of [7.7]-, [8.8]-, [9.9]-, [11.11]- and octamethyl[8.8]-paracyclophanes in the solid state shows that the [odd,odd] members of the series possess parallel, symmetrically disposed benzene rings. A new genre of inclusion phenomenon based on donor-halogen EDA interactions is also defined and the potential of cyclophanes to act as hosts both in this capacity and to benzenes is discussed.

  DOI：

  10.1039/p19960001141
• 作为产物：
  描述：

  2,9-Dimethyl-2,9-diphenyldecane 在 氢氧化钾 、 manganese(II) sulfate 、 potassium permanganate 、 adogen 464 、 硫酸 、 三氯化铁 、 溶剂黄146 作用下， 以 乙醚 、 二氯甲烷 、 二乙二醇 为溶剂， 反应 0.66h， 生成 Methyl 4-[4-[9-[4-(5-methoxy-2-methyl-5-oxopentan-2-yl)phenyl]-2,9-dimethyldecan-2-yl]phenyl]-4-methylpentanoate
  参考文献：
  名称：

  Conformational study of the higher [n.n]paracylophanes: evaluation as potential hosts for molecular halogens and benzenes

  摘要：

  A fundamental study of the conformations of [7.7]-, [8.8]-, [9.9]-, [11.11]- and octamethyl[8.8]-paracyclophanes in the solid state shows that the [odd,odd] members of the series possess parallel, symmetrically disposed benzene rings. A new genre of inclusion phenomenon based on donor-halogen EDA interactions is also defined and the potential of cyclophanes to act as hosts both in this capacity and to benzenes is discussed.

  DOI：

  10.1039/p19960001141

文献信息

• Conformational study of the higher [n.n]paracylophanes: evaluation as potential hosts for molecular halogens and benzenes
  作者：Mark Mascal、Jean-Luc Kerdelhué、Andrei S. Batsanov、Michael J. Begley

  DOI：10.1039/p19960001141

  日期：——

  A fundamental study of the conformations of [7.7]-, [8.8]-, [9.9]-, [11.11]- and octamethyl[8.8]-paracyclophanes in the solid state shows that the [odd,odd] members of the series possess parallel, symmetrically disposed benzene rings. A new genre of inclusion phenomenon based on donor-halogen EDA interactions is also defined and the potential of cyclophanes to act as hosts both in this capacity and to benzenes is discussed.