Acetic acid 4-hydroxy-3-methyl-5-((3S,4S,4aR,12bR)-3,4,7,7,12b-pentamethyl-10-oxo-1,2,3,4,4a,5,6,7,10,11,12,12b-dodecahydro-8,9-dioxa-cycloocta[a]naphthalen-4-ylmethyl)-phenyl ester | 81855-46-1

• 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: Acetic acid 4-hydroxy-3-methyl-5-((3S,4S,4aR,12bR)-3,4,7,7,12b-pentamethyl-10-oxo-1,2,3,4,4a,5,6,7,10,11,12,12b-dodecahydro-8,9-dioxa-cycloocta[a]naphthalen-4-ylmethyl)-phenyl ester
• 英文别名: [4-hydroxy-3-methyl-5-[[(2R,5S,6S,7R)-2,5,6,11,11-pentamethyl-14-oxo-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-6-yl]methyl]phenyl] acetate
• CAS: 81855-46-1
• 化学式: C₂₉H₄₀O₆
• 分子量: 484.633
• InChiKey: PFIJWBMKLUYYTJ-KIKITWEQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  35
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.66
• 拓扑面积：
  82.1
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  Acetic acid 4-hydroxy-3-methyl-5-((3S,4S,4aR,12bR)-3,4,7,7,12b-pentamethyl-10-oxo-1,2,3,4,4a,5,6,7,10,11,12,12b-dodecahydro-8,9-dioxa-cycloocta[a]naphthalen-4-ylmethyl)-phenyl ester 在 氧气 作用下， 生成 2-Methyl-6-((3S,4S,4aR,12bR)-3,4,7,7,12b-pentamethyl-10-oxo-1,2,3,4,4a,5,6,7,10,11,12,12b-dodecahydro-8,9-dioxa-cycloocta[a]naphthalen-4-ylmethyl)-[1,4]benzoquinone
  参考文献：
  名称：

  ISOLATION AND X-RAY STRUCTURAL DETERMINATION OF THREE NEW DITERPENOIDS FROM THE MARINE ALGATAONIA ATOMARIA

  摘要：

  Two new peroxylactones and one hemilactal triacetate based on the atomaric acid skeleton were isolated from the brown seaweed Taonia atomaria. These unusual structures have been elucidated on the basis of X-ray crystallography.

  DOI：

  10.1246/cl.1984.1649