(6R,6'R)-3,3'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl)bis(6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one) dioxime | 1202243-52-4

• 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: (6R,6'R)-3,3'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl)bis(6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one) dioxime
• CAS: 1202243-52-4
• 化学式: C₄₀H₅₄N₂O₄
• 分子量: 626.88
• InChiKey: VKPQQJQBKRRUTA-BPARJYMKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.43
• 重原子数：
  46.0
• 可旋转键数：
  10.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  105.64
• 氢给体数：
  4.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  (6R,6'R)-3,3'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl)bis(6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one) dioxime 在 盐酸 作用下， 以 四氢呋喃 为溶剂， 生成 AstoxH2(2+)
  参考文献：
  名称：

  Hydrophilic carotenoids: facile syntheses of carotenoid oxime hydrochlorides as long-chain, highly unsaturated cationic (bola)amphiphiles

  摘要：

  Stable cationic carotenoid aggregates - predominantly of the J-type - develop when the hydrochlorides of carotenoid aldoximes and ketoximes are exposed to water. The oxime hydrochlorides are obtained by simple syntheses from commercially available food color carotenoids. Bluish-purple, unstable transient compounds were observed during hydrochlorination performed at liquid nitrogen temperature. (C) 2009 Elsevier Ireland Ltd. All rights reserved.

  DOI：

  10.1016/j.chemphyslip.2009.06.146
• 作为产物：
  描述：

  (3R,3′R)-astaxanthin 在 吡啶 、 盐酸羟胺 作用下， 反应 3.0h， 生成 (6R,6'R)-3,3'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl)bis(6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one) dioxime
  参考文献：
  名称：

  Hydrophilic carotenoids: facile syntheses of carotenoid oxime hydrochlorides as long-chain, highly unsaturated cationic (bola)amphiphiles

  摘要：

  Stable cationic carotenoid aggregates - predominantly of the J-type - develop when the hydrochlorides of carotenoid aldoximes and ketoximes are exposed to water. The oxime hydrochlorides are obtained by simple syntheses from commercially available food color carotenoids. Bluish-purple, unstable transient compounds were observed during hydrochlorination performed at liquid nitrogen temperature. (C) 2009 Elsevier Ireland Ltd. All rights reserved.

  DOI：

  10.1016/j.chemphyslip.2009.06.146