39647-11-5 (环戊烷乙酸,3-氧代-2-戊基-,甲酯,(1R,2S)-,Cyclopentaneaceticacid, 3-oxo-2-pentyl-, methyl ester, (1R,2S)-)

CAS号:
39647-11-5
中文名称:
环戊烷乙酸,3-氧代-2-戊基-,甲酯,(1R,2S)-
英文名称:
Cyclopentaneaceticacid, 3-oxo-2-pentyl-, methyl ester, (1R,2S)-
分子式:
C13H22O3
分子量:
226.311984539032

环戊烷乙酸,3-氧代-2-戊基-,甲酯,(1R,2S)-(39647-11-5)名称与标识符

名称

英文别名:
Cyclopentaneaceticacid, 3-oxo-2-pentyl-, methyl ester, (1R,2S)-;(+)-(1R,2S)-Methyl dihydrojasmonate;(+)-9,10-Dihydro-7-isojasmonic acid methyl ester;(+)-cis-Methyldihydrojasmonate;cis-Dihydrojasmonicacid methyl ester;cis-Methyl dihydrojasmonate;Cyclopentaneaceticacid, 3-oxo-2-pentyl-, methyl ester, (1R-cis)-;Methyl (+)-9,10-dihydro-7-isojasmonate;(+-)-9,10-Dihydro-7-isojasmonate;methyl dihydroepijasmonate;39647-11-5;(+-)-9,10-Dihydro-7-isojasmonic acid methyl ester;UNII-GUD0935N0R;FEMA NO. 3408, (+)-CIS-;Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, (1R,2S)-;(+-)-cis-Methyl dihydrojasmonate;(+-)-(1R,2S)-methyl dihydrojasmonate;(+)-CIS-METHYL DIHYDROJASMONATE;METHYL DIHYDROJASMONATE, CIS-(+)-;DTXSID80192755;Q27279288;GUD0935N0R;cis-Dihydrojasmonic acid methyl ester;Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, (1R-cis)-;(+)-9,10-DIHYDRO-7-ISOJASMONATE;METHYL DIHYDROJASMONATE (+)-(1R,2S)-FORM;cis-(+)-methyl dihydrojasmonate;Methyl dihydrojasmonate, (+-)-cis-;SCHEMBL1482739;METHYL DIHYDROJASMONATE (+)-(1R,2S)-FORM [MI];methyl (+)-(1R)-cis-3-oxo-2-pentyl-1-cyclopentaneacetate;FEMA No. 3408, (+-)-cis-;KVWWIYGFBYDJQC-MNOVXSKESA-N;Methyl (2-pentyl-3-oxocyclopentyl)acetate;Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester;Methyl (3-oxo-2-pentylcyclopentyl)acetate;Methyl hydrojasmonate;Methyl 3-oxo-2-pentylcyclopentaneacetate;Hedione;Kharismal;Methyl trans-dihydrojasmonate;Trans-(-)-hedione;SMR000387079;Methyl Dihydrojasmonate;(+)-9,10-Dihydro-7-iso-jasmonic acid;(-)-methyl dihydrojasmonate;MLS002696002;Dihydrojasmonic acid methyl ester;FEMA 3408;(1R,2R)-Methyl dihydrojasmonate;Methyl (1R-trans)-3-oxo-2-pentylcyclopentaneacetate;

标识符

InChIKey:
KVWWIYGFBYDJQC-MNOVXSKESA-N
Inchi:
1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1
SMILES:
O=C1CC[C@H](CC(=O)OC)[C@@H]1CCCCC

环戊烷乙酸,3-氧代-2-戊基-,甲酯,(1R,2S)-(39647-11-5)物化性质

实验特性

  • PSA : 46.53
  • 比旋光度 : D20 +78°

计算特性

  • 精确分子量 : 226.15696
  • 氢键供体数量 : 0
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 7
  • 同位素质量 : 226.15689456g/mol
  • 重原子数量 : 16
  • 复杂度 : 248
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 2
  • 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 : 43.4Ų