(1S,2S)-2-Ethyl-1-({[(3As,6R,7As)-6-Ethyl-1-Oxo-2,3,3A,6,7,7A-Hexahydro-1H-Inden-4-Yl]Carbonyl}Amino)Cyclopropanecarboxylic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C18H25NO4
IUPAC Name (1s,2s)-1-[[(3as,6r,7as)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-2-ethyl-cyclopropanecarboxylic acid
Molecular Mass 319.395 g·mol−1
Heat of Formation -717.4 ± 16.7 kJ·mol−1
Dipole Moment 4.44 ± 1.08 D
Volume 401.88 Å 3
Surface Area 342.79 Å 2
HOMO Energy -9.89 ± 0.55 eV
LUMO Energy 0.14 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,2s)-1-[[(3as,6r,7as)-6-ethyl-1-keto-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-2-ethyl-cyclopropane-1-carboxylic acid
  • (1s,2s)-1-[[(3as,6r,7as)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl]carbonylamino]-2-ethyl-cyclopropane-1-carboxylic acid
  • (1s,2s)-1-[[(3as,6r,7as)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-2-ethyl-cyclopropane-1-carboxylic acid
  • (1s,2s)-1-[[(3as,6r,7as)-6-ethyl-1-oxo2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
  • (1s,2s)-1-[[[(3as,6r,7as)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl]-oxomethyl]amino]-2-ethyl-1-cyclopropanecarboxylic acid
  • coronatine
  • cyclopropanecarboxylic acid, 2-ethyl-1-(((6-ethyl-2,3,3a,6,7,7a-hexahydro-1-oxo-1h-inden-4-yl)carbonyl)amino)-
CAS Number(s)
  • 62251-96-1
InChIKey FMGBNISRFNDECK-CZSBRECXSA-N
QR Code Generate QR Code
Links PubChem Wikipedia ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N