7-[(3S)-3,7-dimethyloct-6-enoxy]-5,6,8-trifluoro-2-methyl-1,3-benzodioxin-4-one | 1027921-15-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 7-[(3S)-3,7-dimethyloct-6-enoxy]-5,6,8-trifluoro-2-methyl-1,3-benzodioxin-4-one
• CAS: 1027921-15-8
• 化学式: C₁₉H₂₃F₃O₄
• 分子量: 372.384
• InChiKey: BAOPUMVJJCJAAG-PXYINDEMSA-N

物化性质

• 沸点：
  480.9±45.0 °C(Predicted)
• 密度：
  1.186±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  26
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  44.8
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  7-[(3S)-3,7-dimethyloct-6-enoxy]-5,6,8-trifluoro-2-methyl-1,3-benzodioxin-4-one 在 sodium hydroxide 作用下， 以 1,4-二氧六环 为溶剂， 生成 4-[(3S)-3,7-dimethyloct-6-enoxy]-2,3,5-trifluoro-6-hydroxybenzoic acid
  参考文献：
  名称：

  Polymer-assisted solution-phase library synthesis of 4-alkoxy-2-hydroxy-3,5,6-trifluorobenzoic acids

  摘要：

  The efficient synthesis of a small library of 4-alkoxy-2-hydroxy-3,5,6-trifluorobenzoic acids is described via the fluoride mediated alkylation of 5,6,8-trifluoro-7-hydroxy-2-methyl-benzo[1,3]dioxin-4-one with a collection of structurally diverse bromoalkanes. The use of ion-exchange resins during the reaction sequence enabled the preparation of the majority of the products in 82-98% purity without the need for chromatography. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)02252-8
• 作为产物：
  描述：

  Pentafluorophenyl 2,3,5-trifluoro-4,6-dihydroxybenzoate 在 三乙烯二胺 、 cesium fluoride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 7-[(3S)-3,7-dimethyloct-6-enoxy]-5,6,8-trifluoro-2-methyl-1,3-benzodioxin-4-one
  参考文献：
  名称：

  Polymer-assisted solution-phase library synthesis of 4-alkoxy-2-hydroxy-3,5,6-trifluorobenzoic acids

  摘要：

  The efficient synthesis of a small library of 4-alkoxy-2-hydroxy-3,5,6-trifluorobenzoic acids is described via the fluoride mediated alkylation of 5,6,8-trifluoro-7-hydroxy-2-methyl-benzo[1,3]dioxin-4-one with a collection of structurally diverse bromoalkanes. The use of ion-exchange resins during the reaction sequence enabled the preparation of the majority of the products in 82-98% purity without the need for chromatography. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)02252-8