(E)-3-(4,9a-Dimethyl-2,3,7,8,9,9a-hexahydro-1H-benzocyclohepten-6-yl)-but-2-enal | 211050-83-8

• 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: (E)-3-(4,9a-Dimethyl-2,3,7,8,9,9a-hexahydro-1H-benzocyclohepten-6-yl)-but-2-enal
• CAS: 211050-83-8
• 化学式: C₁₇H₂₄O
• 分子量: 244.377
• InChiKey: OKDFIFXLZZRNEL-MDWZMJQESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.75
• 重原子数：
  18.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  (E)-3-(4,9a-Dimethyl-2,3,7,8,9,9a-hexahydro-1H-benzocyclohepten-6-yl)-but-2-enal 在 lithium aluminium tetrahydride 、 正丁基锂 作用下， 以 四氢呋喃 、 乙醚 为溶剂， 生成 (2E,4E,6E)-7-(4,9a-Dimethyl-2,3,7,8,9,9a-hexahydro-1H-benzocyclohepten-6-yl)-3-methyl-octa-2,4,6-trien-1-ol
  参考文献：
  名称：

  Determination of 6s-trans conformation of retinal chromophore in sensory rhodopsin I and phoborhodopsin

  摘要：

  8,16-Ethanoretinal 3 was synthesized from 2-methylcyclohexanone. From the binding experiments of 3 and 8,18-ethanoretinal 2 with apoproteins of sensory rhodopsin I and phoborhodopsin, it was found that retinal was incorporated as 6s-trans conformation in the both proteins, (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00233-9
• 作为产物：
  描述：

  (E)-3-(4,9a-Dimethyl-2,3,7,8,9,9a-hexahydro-1H-benzocyclohepten-6-yl)-but-2-enoic acid ethyl ester 在 manganese(IV) oxide 、 lithium aluminium tetrahydride 作用下， 以 乙醚 、 二氯甲烷 为溶剂， 生成 (E)-3-(4,9a-Dimethyl-2,3,7,8,9,9a-hexahydro-1H-benzocyclohepten-6-yl)-but-2-enal
  参考文献：
  名称：

  Determination of 6s-trans conformation of retinal chromophore in sensory rhodopsin I and phoborhodopsin

  摘要：

  8,16-Ethanoretinal 3 was synthesized from 2-methylcyclohexanone. From the binding experiments of 3 and 8,18-ethanoretinal 2 with apoproteins of sensory rhodopsin I and phoborhodopsin, it was found that retinal was incorporated as 6s-trans conformation in the both proteins, (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00233-9