(5Z)-7-{(1S,3R,4S,5S)-3-[(1E,3S,5E)-3-Hydroxy-1,5-Octadien-1-Yl]-2,6-Dioxabicyclo[3.1.1]Hept-4-Yl}-5-Heptenoic Acid

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Properties Simple | Detailed

Formula C20H30O5
IUPAC Name (z)-7-[(1s,2s,3r,5s)-3-[(1e,3s,5e)-3-hydroxyocta-1,5-dienyl]-4,6-dioxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
Molecular Mass 350.449 g·mol−1
Heat of Formation -828.6 ± 16.7 kJ·mol−1
Dipole Moment 3.90 ± 1.08 D
Volume 451.6 Å 3
Surface Area 334.83 Å 2
HOMO Energy -9.53 ± 0.55 eV
LUMO Energy 0.67 ± eV
Point Group Symmetry C1
Synonyms
  • (z)-7-[(1s,2s,3r,5s)-3-[(1e,3s,5e)-3-hydroxyocta-1,5-dienyl]-4,7-dioxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
  • 5-heptenoic acid, 7-(3-(3-hydroxy-1,5-octadienyl)-2,6-dioxabicyclo(3.1.1)hept-4-yl)-, (1s-(1alpha,3alpha(1e,3r*,5z),4beta,5alpha))-
  • thromboxane a3
  • txa3
CAS Number(s)
  • 60114-68-3
InChIKey NMZKLLJQNNTBRJ-GIGDAOFJSA-N
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