469-67-0 (异丙醇,Isopetasol)

异丙醇(469-67-0)名称与标识符

名称

英文别名:
Isopetasol;469-67-0;NCGC00381379-01_C15H22O2_(4aR,5R,6R)-6-Hydroxy-3-isopropylidene-4a,5-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone;Eremophila-7(11),9-dien-8-one, 3alpha-hydroxy-;(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one;2(3H)-NAPHTHALENONE, 4,4A,5,6,7,8-HEXAHYDRO-6-HYDROXY-4A,5-DIMETHYL-3-(1-METHYLETHYLIDENE)-, (4AR-(4A.ALPHA.,5.ALPHA.,6.BETA.))-;2(3H)-NAPHTHALENONE, 4,4A,5,6,7,8-HEXAHYDRO-6-HYDROXY-4A,5-DIMETHYL-3-(1-METHYLETHYLIDENE)-, (4AR,5R,6R)-;CHEBI:181653;EREMOPHILA-7(11),9-DIEN-8-ONE, 3.ALPHA.-HYDROXY-;(+)-Isopetasol;Q27256502;2(3H)-NAPHTHALENONE, 4,4A,5,6,7,8-HEXAHYDRO-6-HYDROXY-4A,5-DIMETHYL-3-(1-METHYLETHYLIDENE)-, (4AR-(4Aalpha,5alpha,6beta))-;NCGC00381379-01;UNII-3612JYH60G;3612JYH60G;AKOS040734884;3alpha-Hydroxy-eremophila-7(11),9-dien-8-one;

标识符

InChIKey:
TVDMUSYVWJLIDK-PSOPSSQASA-N
Inchi:
1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,13,16H,5-6,8H2,1-4H3/t10-,13+,15+/m0/s1
SMILES:
O[C@@H]1CCC2=CC(/C(=C(\C)/C)/C[C@]2(C)[C@H]1C)=O

异丙醇(469-67-0)物化性质

计算特性

  • 精确分子量 : 234.161979940g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 0
  • 同位素质量 : 234.161979940g/mol
  • 重原子数量 : 17
  • 复杂度 : 413
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 3
  • 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) : 2.8
  • 拓扑分子极性表面积 : 37.3Ų