(3aR,4R,7aR)-6-[(E)-4-(2,5-Dimethoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]-5-(2-hydroxy-2-methyl-propyl)-3a,7a-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol | 197355-40-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: (3aR,4R,7aR)-6-[(E)-4-(2,5-Dimethoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]-5-(2-hydroxy-2-methyl-propyl)-3a,7a-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol
• 英文别名: (3aR,4R,7aR)-6-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-4-ol
• CAS: 197355-40-1
• 化学式: C₂₉H₄₄O₄
• 分子量: 456.666
• InChiKey: IUIVKNMOAQQBPE-UUKAWHCRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  33
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.66
• 拓扑面积：
  58.9
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  甲氧基-三氟甲基苯 、 (3aR,4R,7aR)-6-[(E)-4-(2,5-Dimethoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]-5-(2-hydroxy-2-methyl-propyl)-3a,7a-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol 在 吡啶 作用下， 反应 1.0h， 生成 (R)-3,3,3-Trifluoro-2-methoxy-2-phenyl-propionic acid (3aR,4R,7aR)-6-[(E)-4-(2,5-dimethoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]-5-(2-hydroxy-2-methyl-propyl)-3a,7a-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl ester
  参考文献：
  名称：

  Absolute Configuration of Some Marine Metabolites from Cystoseira spp.

  摘要：

  The absolute configuration of meroditerpenoid metabolites isolated from Mediterranean brown algae of the genus Cystoseira has been determined using a recent modification of Mosher's method. The data obtained suggest that the compounds examined are interconnected through a stereocontrolled enzymatic reaction. This constitutes another confirmatory step in the validation of a previously proposed biosynthetic pathway for Cystoseira metabolites.

  DOI：

  10.1021/np9700432
• 作为产物：
  描述：

  (3aR,7aR)-6-[(E)-4-(2,5-Dimethoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]-5-(2-hydroxy-2-methyl-propyl)-3a,7a-dimethyl-1,2,3,3a,7,7a-hexahydro-inden-4-one 在 sodium tetrahydroborate 作用下， 以 乙醇 为溶剂， 反应 0.75h， 以40%的产率得到(3aR,4S,7aR)-6-[(E)-4-(2,5-Dimethoxy-3-methyl-phenyl)-2-methyl-but-2-enyl]-5-(2-hydroxy-2-methyl-propyl)-3a,7a-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol
  参考文献：
  名称：

  Absolute Configuration of Some Marine Metabolites from Cystoseira spp.

  摘要：

  The absolute configuration of meroditerpenoid metabolites isolated from Mediterranean brown algae of the genus Cystoseira has been determined using a recent modification of Mosher's method. The data obtained suggest that the compounds examined are interconnected through a stereocontrolled enzymatic reaction. This constitutes another confirmatory step in the validation of a previously proposed biosynthetic pathway for Cystoseira metabolites.

  DOI：

  10.1021/np9700432