(2S,9R,6S,10R)-2,6-Di(hydroxymethyl)-1,3,5,7-tetraoxadecalin | 173950-19-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二恶烷
• 英文名称: (2S,9R,6S,10R)-2,6-Di(hydroxymethyl)-1,3,5,7-tetraoxadecalin
• CAS: 173950-19-1
• 化学式: C₈H₁₄O₆
• 分子量: 206.196
• InChiKey: FFJNNLANXBTZPB-NGJRWZKOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.55
• 重原子数：
  14.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  77.38
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  (2S,9R,6S,10R)-2,6-Di(hydroxymethyl)-1,3,5,7-tetraoxadecalin 在 palladium on activated charcoal sodium azide 、 氢气 、 potassium carbonate 、 三乙胺 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 120.0h， 生成 (1R,4S,20S,23R)-3,9,12,15,21,24,25-Heptaoxa-6,18-diaza-tricyclo[18.3.1.14,23]pentacosane
  参考文献：
  名称：

  New supramolecular host systems. 41. novel diacetal podands, diazacrowns and cryptands

  摘要：

  New and important key podands bearing the cis-1,3,5,7-tetraoxadecalin (TOD) core are reported, viz., 2,6-di(hydroxymethyl)- (2) and 2,6-di(aminomethyl)-cis-1,3,5,7-TOD (6), which lead to the first diazacrown-TOD compounds (9a) and (9b) and a corresponding cryptand (11) in the series. 9a&b exhibit very good alkali and earth-alkali ion inclusion ability with selectivity for KC and Ba Molecular dynamics (Insight/Discover/AMBER) on the crowns and cryptand were performed, including reparametrized MM3-GE calculations. A convincing case for the TOD based hosts was thus established.

  DOI：

  10.1016/0040-4039(95)01938-e
• 作为产物：
  描述：

  D-苏糖醇 、 羟乙醛 在 盐酸 作用下， 反应 0.25h， 以98%的产率得到(2S,9R,6S,10R)-2,6-Di(hydroxymethyl)-1,3,5,7-tetraoxadecalin
  参考文献：
  名称：

  New supramolecular host systems. 41. novel diacetal podands, diazacrowns and cryptands

  摘要：

  New and important key podands bearing the cis-1,3,5,7-tetraoxadecalin (TOD) core are reported, viz., 2,6-di(hydroxymethyl)- (2) and 2,6-di(aminomethyl)-cis-1,3,5,7-TOD (6), which lead to the first diazacrown-TOD compounds (9a) and (9b) and a corresponding cryptand (11) in the series. 9a&b exhibit very good alkali and earth-alkali ion inclusion ability with selectivity for KC and Ba Molecular dynamics (Insight/Discover/AMBER) on the crowns and cryptand were performed, including reparametrized MM3-GE calculations. A convincing case for the TOD based hosts was thus established.

  DOI：

  10.1016/0040-4039(95)01938-e