6-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-naphthalene-2-carboxylic acid methyl ester | 186526-06-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 6-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-naphthalene-2-carboxylic acid methyl ester
• CAS: 186526-06-7
• 化学式: C₂₈H₃₀O₃
• 分子量: 414.544
• InChiKey: MBWSLMASJSSHQB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.51
• 重原子数：
  31.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  43.37
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  6-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-naphthalene-2-carboxylic acid methyl ester 在 sodium hydroxide 、 sodium tetrahydroborate 作用下， 生成 6-[Hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid
  参考文献：
  名称：

  Structural modifications of 6-naphthalene-2-carboxylate retinoids

  摘要：

  The keto linker of 2-naphthoate retinoid 1 has been found nonessential for RAR transactivation activity and can be replaced with heteroatoms such as S, O, N without significant reduction of the activity. On the other hand, substitutions on the aromatic rings of retinoids 1 and 2 resulted in analogs with reduced potentcy and RAR selectivity. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/s0960-894x(96)00524-0
• 作为产物：
  描述：

  1,1,4,4,6-五甲基-1,2,3,4-四氢化萘 、 methyl 6-(chlorocarbonyl)-2-naphthoate 在 三氯化铝 作用下， 生成 6-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-naphthalene-2-carboxylic acid methyl ester
  参考文献：
  名称：

  Structural modifications of 6-naphthalene-2-carboxylate retinoids

  摘要：

  The keto linker of 2-naphthoate retinoid 1 has been found nonessential for RAR transactivation activity and can be replaced with heteroatoms such as S, O, N without significant reduction of the activity. On the other hand, substitutions on the aromatic rings of retinoids 1 and 2 resulted in analogs with reduced potentcy and RAR selectivity. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/s0960-894x(96)00524-0