3,3,5,5,9-pentamethyl-7,11-dihydro-1H-[1,3]dioxepino[5,6-b][1,3]dioxino[5,6-d]pyridinium p-toluenesulfonate | 1243585-35-4

• 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: 3,3,5,5,9-pentamethyl-7,11-dihydro-1H-[1,3]dioxepino[5,6-b][1,3]dioxino[5,6-d]pyridinium p-toluenesulfonate
• CAS: 1243585-35-4
• 化学式: C₇H₈O₃S*C₁₅H₂₁NO₄
• 分子量: 451.541
• InChiKey: HPBWYEINYMBMDE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.06
• 重原子数：
  31.0
• 可旋转键数：
  1.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  104.18
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  2,3,4-tris(hydroxymethyl)-6-methylpyridin-5-ol 、 对甲苯磺酸 、 丙酮 在 2,2-二甲氧基丙烷 作用下， 反应 20.0h， 以63%的产率得到3,3,5,5,9-pentamethyl-7,11-dihydro-1H-[1,3]dioxepino[5,6-b][1,3]dioxino[5,6-d]pyridinium p-toluenesulfonate
  参考文献：
  名称：

  Theoretical and experimental study on cyclic 6-methyl-2,3,4-tris(hydroxymethyl)pyridin-5-ol acetonides

  摘要：

  Methods for the preparation of three cyclic 2,3,4-tris(hydroxymethyl)-6-methylpyridin-5-ol acetonides have been developed by variation of the reaction conditions. The six-membered acetonide turned out to be thermodynamically more stable than the seven-membered acetonide and bis-acetonide. The experimental data were consistent with the results of quantum-chemical calculations. The structure of the isolated compounds was proved by X-ray analysis.

  DOI：

  10.1134/s1070428010040202