5-{(3As,5R,6R,6As)-5-Hydroxy-6-[(1E,3S)-3-Hydroxy-1-Octen-1-Yl]-1,3A,4,5,6,6A-Hexahydro-2-Pentalenyl}-5-Hexenoic Acid

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Properties Simple | Detailed

Formula C22H34O4
IUPAC Name 5-[(3as,5r,6r,6as)-5-hydroxy-6-[(e,3s)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hex-5-enoic acid
Molecular Mass 362.503 g·mol−1
Heat of Formation -860.0 ± 16.7 kJ·mol−1
Dipole Moment 5.42 ± 1.08 D
Volume 488.01 Å 3
Surface Area 371.87 Å 2
HOMO Energy -9.31 ± 0.55 eV
LUMO Energy 0.23 ± eV
Point Group Symmetry C1
Synonyms
  • 2-pentalenepentanoic acid, 1,3a,4,5,6,6a-hexahydro-5-hydroxy-6-(3-hydroxy-1-octenyl)-delta-methylene-, (3as-(3aalpha,5beta,6alpha(1e*,3r*),6aalpha))-
  • 5-[(3as,5r,6r,6as)-5-hydroxy-6-[(e,3s)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hex-5-enoic acid
  • 5-methylene-9(0)-methano-delta(6)-prostaglandin i(1)
  • 5-methyleneisocarbacyclin
  • 5-mm-pgi
CAS Number(s)
  • 109838-17-7
InChIKey RCWYUXZFANPADR-UNWKAXEJSA-N
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