7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-Hydroxy-1-Octen-1-Yl]-3-Oxo-2-Oxabicyclo[2.2.1]Hept-5-Yl}Heptanoic Acid

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Properties Simple | Detailed

Formula C21H34O5
IUPAC Name 7-[(1s,4r,5r,6r)-5-[(e,3s)-3-hydroxyoct-1-enyl]-2-oxo-3-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid
Molecular Mass 366.492 g·mol−1
Heat of Formation -1110.6 ± 16.7 kJ·mol−1
Dipole Moment 5.39 ± 1.08 D
Volume 481.65 Å 3
Surface Area 370.57 Å 2
HOMO Energy -10.00 ± 0.55 eV
LUMO Energy 0.56 ± eV
Point Group Symmetry C1
Synonyms
  • 11,9-epoxycarbonyl-pgh1
  • 11,9-epoxycarbonylprostaglandin h1
  • 2-oxabicyclo(2.2.1)heptane-5-heptanoic acid, 6-(3-hydroxy-1-octenyl)-3-oxo-, (1alpha,4alpha,5beta,6alpha(1e,3s*))-(+-)-
  • 7-[(1s,4r,5r,6r)-5-[(e,3s)-3-hydroxyoct-1-enyl]-2-keto-3-oxabicyclo[2.2.1]heptan-6-yl]enanthic acid
  • 7-[(1s,4r,5r,6r)-5-[(e,3s)-3-hydroxyoct-1-enyl]-2-oxo-3-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid
CAS Number(s)
  • 72580-46-2
InChIKey UIIQMIMDJKGTIQ-CDIPTNKSSA-N
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