Icosanoic acid 4,6,7-trimethyl-2-nonadecyl-benzo[1,3]oxathiol-5-yl ester | 100480-03-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: Icosanoic acid 4,6,7-trimethyl-2-nonadecyl-benzo[1,3]oxathiol-5-yl ester
• 英文别名: (4,6,7-trimethyl-2-nonadecyl-1,3-benzoxathiol-5-yl) icosanoate
• CAS: 100480-03-3
• 化学式: C₄₉H₈₈O₃S
• 分子量: 757.302
• InChiKey: QUFANZZCYYXIDQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  22.6
• 重原子数：
  53
• 可旋转键数：
  38
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  60.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Icosanoic acid 4,6,7-trimethyl-2-nonadecyl-benzo[1,3]oxathiol-5-yl ester 在 sodium methylate 作用下， 以 甲醇 为溶剂， 生成 5-hydroxy-4,6,7-trimethyl-2-nonadecyl-1,3-benzoxathiole
  参考文献：
  名称：

  Studies on hindered phenols and analogs. 2. 1,3-Benzoxathioles having SRS-A inhibiting activity

  摘要：

  A series of hindered phenolic 1,3-benzoxathioles (7a-l) were prepared and investigated for biological properties. Many compounds had LPO-lowering, antisuperoxide inhibiting, SRS-A inhibiting, and 5-lipoxygenase inhibiting activities. Among them, 5-hydroxy-4,6,7-trimethyl-2-propyl-1,3-benzoxathiole (7d) and 3-(5-hydroxy-4,6,7-trimethyl-1,3-benzoxathiol-2-yl)propanol (7j) were most potent in SRS-A inhibiting and 5-lipoxygenase inhibiting activities, respectively, and were selected for further development as candidate drugs for the treatment of asthma.

  DOI：

  10.1021/jm00167a032
• 作为产物：
  描述：

  [3-[[2,5-di(icosanoyloxy)-3,4,6-trimethylphenyl]trisulfanyl]-4-icosanoyloxy-2,5,6-trimethylphenyl] icosanoate 、 溶剂黄146 生成 Icosanoic acid 4,6,7-trimethyl-2-nonadecyl-benzo[1,3]oxathiol-5-yl ester
  参考文献：
  名称：

  YOSHIOKA, TAKAO;KITAZAWA, EIICHI;YAMAZAKI, MITSUO;IIZUKA, YOSHIO

  摘要：

  DOI：