3,3,5,5-tetramethyl-4-heptanol | 200561-69-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3,3,5,5-tetramethyl-4-heptanol
• 英文别名: symm.tetramethyl-diethyl-isopropyl alcohol；symm.Tetramethyl-diaethyl-isopropylalkohol；3,3,5,5-tetramethylheptan-4-ol
• CAS: 200561-69-9
• 化学式: C₁₁H₂₄O
• 分子量: 172.311
• InChiKey: NCBMUHCGPXSMCD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  12
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  3,3,5,5-tetramethyl-4-heptanol 、 3-(2,4-二羟基苯)丙酸 在 硫酸 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 生成 3-(2,4-Dihydroxyphenyl)-propionic acid 3,3,5,5-tetramethyl-4-heptylester
  参考文献：
  名称：

  Enhanced Substituted Resorcinol Hydrophobicity Augments Tyrosinase Inhibition Potency

  摘要：

  The objective of the present study was to investigate to what extent the addition of hydrophobic residues to a 2,4-resorcinol derivative would contribute to their tyrosinase inhibitory potency. Hence, 3-(2,4-dihydroxyphenyl)propionic acid, isolated from Ficus carica, was transformed into esters, and the relationship between the structure of these esters to their mushroom tyrosinase inhibition activity was explored. The enzyme crystallographic structure, published recently (Matoba, Y. et al. J. Biol. Chem. 2006, 281, 8981-8990) was docked with the new esters, and their calculated free energy (FE) and docking energy (DE) were compared with the experimental IC50 values, providing good correlations. The observed IC50 of the isopropyl ester was 0.07 mu M, and its interaction with the enzyme binding site appears to be composed of four hydrogen bonds and two hydrophobic interactions. It may be concluded that the addition of a hydrophobic moiety to 2,4-resorcinol derivatives augments tyrosinase inhibitory potency as was predicted from the modeling study.

  DOI：

  10.1021/jm061361d
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 乙醇 、 sodium 作用下， 生成 3,3,5,5-tetramethyl-4-heptanol
  参考文献：
  名称：

  Haller; Bauer, Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1910, vol. 150, p. 666

  摘要：

  DOI：

文献信息

• Haller; Bauer, Annales de Chimie (Cachan, France), 1914, vol. <9> 1, p. 28
  作者：Haller、Bauer

  DOI：——

  日期：——