2-heptyl-4,6,7-trimethyl-5-octanoyloxy-1,3-benzoxathiole | 100480-02-2

• 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: 2-heptyl-4,6,7-trimethyl-5-octanoyloxy-1,3-benzoxathiole
• 英文别名: (2-Heptyl-4,6,7-trimethyl-1,3-benzoxathiol-5-yl) octanoate
• CAS: 100480-02-2
• 化学式: C₂₅H₄₀O₃S
• 分子量: 420.657
• InChiKey: MIOXKBKCDVIZOK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.6
• 重原子数：
  29
• 可旋转键数：
  14
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.72
• 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：

  2-heptyl-4,6,7-trimethyl-5-octanoyloxy-1,3-benzoxathiole 在 sodium methylate 作用下， 以 甲醇 为溶剂， 生成 2-heptyl-5-hydroxy-4,6,7-trimethyl-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：

  [2,3,6-Trimethyl-4-octanoyloxy-5-[[2,4,5-trimethyl-3,6-di(octanoyloxy)phenyl]trisulfanyl]phenyl] octanoate 、 溶剂黄146 生成 2-heptyl-4,6,7-trimethyl-5-octanoyloxy-1,3-benzoxathiole
  参考文献：
  名称：

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

  摘要：

  DOI：

文献信息

• 1, 3-Benzoxathiole derivatives, their use and their preparation
  申请人：SANKYO COMPANY LIMITED

  公开号：EP0157603A2

  公开（公告）日：1985-10-09

  Compounds of formula (I): in which: R1 represents a hydrogen atom, an alkyl group, a substituted alkyl group, a C2-C6 alkenyl group, an aryl group, a substituted aryl group or a (C1-C6 alkoxycarbonyl group; R2 represents a hydrogen atom, a C1-C6 alkyl group or a C3 or C4 alkenyl group; R3 represents a hydrogen atom or a C1-C6 alkyl group; R4 represents a hydroxy group, a C1-C21 aliphatic acyloxy group or an aromatic acyloxy group; R5 represents a C1-C12 alkyl group, a C1-C6 alkoxy group, a hydroxy group, a C1-C7 aliphatic acyloxy group or an aromatic acyloxy group; R6 represents a hydrogen atom, a C1-C6 alkyl group or a C1-C6 alkoxy group; and n is 0, 1, or 2; and pharmaceutically acceptable salts thereof are valuable in the treatment of circulatory disorders and allergies.

  式(I)化合物： 其中 R1 代表氢原子、烷基、取代的烷基、C2-C6 烯基、芳基、取代的芳基或 C1-C6 烷氧基羰基； R2 代表氢原子、C1-C6 烷基或 C3 或 C4 烯基； R3 代表氢原子或 C1-C6 烷基；R4 代表羟基、C1-C21 脂肪族酰氧基或芳香族酰氧基； R5 代表 C1-C12 烷基、C1-C6 烷氧基、羟基、C1-C7 脂肪族酰氧基或芳香族酰氧基； R6 代表氢原子、C1-C6 烷基或 C1-C6 烷氧基；以及 n 是 0、1 或 2； 及其药学上可接受的盐类在治疗循环系统疾病和过敏症方面具有重要价值。
• US4691027A
  申请人：——

  公开号：US4691027A

  公开（公告）日：1987-09-01
• US4871762A
  申请人：——

  公开号：US4871762A

  公开（公告）日：1989-10-03