(5Z)-5-[(3Ar,4R,5S,6Ar)-4-[(3S)-3-Fluoro-1-Octyn-1-Yl]-5-Hydroxyhexahydro-2(1H)-Pentalenylidene]Pentanoic Acid

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Properties Simple | Detailed

Formula C21H31FO3
IUPAC Name (5z)-5-[(3ar,4r,5s,6ar)-4-[(3s)-3-fluorooct-1-ynyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]pentanoic acid
Molecular Mass 350.467 g·mol−1
Heat of Formation -754.7 ± 16.7 kJ·mol−1
Dipole Moment 2.58 ± 1.08 D
Volume 468.42 Å 3
Surface Area 383.94 Å 2
HOMO Energy -9.53 ± 0.55 eV
LUMO Energy 0.93 ± eV
Point Group Symmetry C1
Synonyms
  • (5z)-5-[(3ar,4r,5s,6ar)-4-[(3s)-3-fluorooct-1-ynyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]pentanoic acid
  • (5z)-5-[(3ar,4r,5s,6ar)-4-[(3s)-3-fluorooct-1-ynyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]valeric acid
  • 15-fdcc
  • 15-fluoro-13,14-dehydrocarbacyclin
  • 15-fluoro-13,14-dehydrocarbacycline
  • 15-fluoro-13,14-didehydrocarbacyclin
  • pentanoic acid, 5-(4-(3-fluoro-1-octynyl)hexahydro-5-hydroxy-2(1h)-pentalenylidene)-, (2z,3aalpha,4alpha(s*),5beta,6aalpha)-(+-)-
CAS Number(s)
  • 120593-19-3
InChIKey GQMSGYGPVGOYGH-AZDBJASXSA-N
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