(1S,5S,8As,8Br)-1-((1R)-1-Hydroxyethyl)-5-Methoxy-2-Oxo-1,2,5,6,7,8,8A,8B-Octahydroazeto[2,1-A]Isoindole-4-Carboxylic Acid

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Properties Simple | Detailed

Formula C14H19NO5
IUPAC Name (1s,5s,8as,8br)-1-[(1r)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1h-azeto[1,2-b]isoindole-4-carboxylic acid
Molecular Mass 281.304 g·mol−1
Heat of Formation -761.9 ± 16.7 kJ·mol−1
Dipole Moment 4.84 ± 1.08 D
Volume 332.5 Å 3
Surface Area 282.07 Å 2
HOMO Energy -9.11 ± 0.55 eV
LUMO Energy -0.50 ± eV
Point Group Symmetry C1
Synonyms
  • (1s-(1alpha(s*),5alpha,8aalpha,8balpha))-1,2,5,6,7,8,8a,8b-octahydro-1-(1-hydroxyethyl)-5-methoxy-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid
  • 1,2,5,6,7,8,8a,8b-octahydro-1-(1-hydroxyethyl)-5-methoxy-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid (1s-(1alpha(s*),5alpha,8aalpha,8balpha))-
  • azeto(2,1-a)isoindole-4-carboxylic acid, 1,2,5,6,7,8,8a,8b-octahydro-1-(1-hydroxyethyl)-5-methoxy-2-oxo-, (1s-(1alpha(s*),5alpha,8aalpha,8balpha))-
CAS Number(s)
  • 156769-21-0
InChIKey ICFDDEJRXZSWTA-KJFVXYAMSA-N
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