(2-{(1R,2S,3Ar,7Ar)-2-Hydroxy-1-[(1E,3R)-3-Hydroxy-4-Methyl-4-Phenoxy-1-Penten-1-Yl]-2,3,3A,6,7,7A-Hexahydro-1H-Inden-5-Yl}Ethoxy)Acetic Acid

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Properties Simple | Detailed

Formula C25H34O6
IUPAC Name 2-[2-[(1r,2s,3ar,7ar)-2-hydroxy-1-[(e,3r)-3-hydroxy-4-methyl-4-phenoxy-pent-1-enyl]-2,3,3a,6,7,7a-hexahydro-1h-inden-5-yl]ethoxy]acetic acid
Molecular Mass 430.534 g·mol−1
Heat of Formation -1056.3 ± 16.7 kJ·mol−1
Dipole Moment 5.04 ± 1.08 D
Volume 530.98 Å 3
Surface Area 406.2 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy 0.17 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[2-[(1r,2s,3ar,7ar)-2-hydroxy-1-[(e,3r)-3-hydroxy-4-methyl-4-(phenoxy)pent-1-enyl]-2,3,3a,6,7,7a-hexahydro-1h-inden-5-yl]ethoxy]acetic acid
  • 2-[2-[(1r,2s,3ar,7ar)-2-hydroxy-1-[(e,3r)-3-hydroxy-4-methyl-4-(phenoxy)pent-1-enyl]-2,3,3a,6,7,7a-hexahydro-1h-inden-5-yl]ethoxy]ethanoic acid
  • 3-oxahomoisocarbacyclin
CAS Number(s)
  • 127127-92-8
InChIKey MYKBQVAHYUHFQI-LKZKSTISSA-N
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