2211-21-4 (4H-3a,7-甲酰基-4,9-二酮,1,2,3,7,8,8a-六氢-5-羟基-3,6,8,8-四甲基-(3R,3aS,7S,8aR)-(9CI),4H-3a,7-Methanoazulene-4,9-dione,1,2,3,7,8,8a-hexahydro-5-hydroxy-3,6,8,8-tetramethyl-, (3R,3aS,7S,8aR)- (9CI))

CAS号:
2211-21-4
中文名称:
4H-3a,7-甲酰基-4,9-二酮,1,2,3,7,8,8a-六氢-5-羟基-3,6,8,8-四甲基-(3R,3aS,7S,8aR)-(9CI)
英文名称:
4H-3a,7-Methanoazulene-4,9-dione,1,2,3,7,8,8a-hexahydro-5-hydroxy-3,6,8,8-tetramethyl-, (3R,3aS,7S,8aR)- (9CI)
分子式:
C15H20O3
分子量:
248.317504882813

4H-3a,7-甲酰基-4,9-二酮,1,2,3,7,8,8a-六氢-5-羟基-3,6,8,8-四甲基-(3R,3aS,7S,8aR)-(9CI)(2211-21-4)名称与标识符

名称

英文别名:
4H-3a,7-Methanoazulene-4,9-dione,1,2,3,7,8,8a-hexahydro-5-hydroxy-3,6,8,8-tetramethyl-, (3R,3aS,7S,8aR)- (9CI);[3S,8aα,(-)]-1,2,3,7,8,8a-Hexahydro-5-hydroxy-3α,6,8,8-tetramethyl-4H-3aβ,7β-methanoazulene-4,9-dione;β-Pipitzol;1a,5a,7a-Cedr-8-ene-10,11-dione, 9-hydroxy- (8CI);4H-3a,7-Methanoazulene-4,9-dione,1,2,3,7,8,8a-hexahydro-5-hydroxy-3,6,8,8-tetramethyl-, [3R-(3a,3aa,7a,8ab)]-;b-Pipitzol (7CI);beta-Pipitzol;2211-21-4;(1R,2R,5S,7R)-9-Hydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione;4H-3a,7-Methanoazulene-4,9-dione, 1,2,3,7,8,8a-hexahydro-5-hydroxy-3,6,8,8-tetramethyl-, (3R-(3alpha,3aalpha,7alpha,8abeta))-;9-Hydroxycedr-8-ene-10,11-dione;DTXSID00944753;

标识符

InChIKey:
JSYQPAIDLVPBDA-RAIZXLCNSA-N
Inchi:
1S/C15H20O3/c1-7-5-6-9-14(3,4)10-8(2)11(16)13(18)15(7,9)12(10)17/h7,9-10,16H,5-6H2,1-4H3/t7-,9+,10-,15-/m1/s1
SMILES:
O=C1[C@H]2C(C)=C(C([C@]31[C@H](C)CC[C@H]3C2(C)C)=O)O

4H-3a,7-甲酰基-4,9-二酮,1,2,3,7,8,8a-六氢-5-羟基-3,6,8,8-四甲基-(3R,3aS,7S,8aR)-(9CI)(2211-21-4)物化性质

计算特性

  • 精确分子量 : 164.058578
  • 氢键供体数量 : 0
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 2
  • 同位素质量 : 164.058578
  • 重原子数量 : 12
  • 复杂度 : 174
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 2.7
  • 拓扑分子极性表面积 : 51