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

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Properties Simple | Detailed

Formula C21H34O3S
IUPAC Name (z)-7-[(1r,3s,4s,5r)-3-[(e,3r)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
Molecular Mass 366.558 g·mol−1
Heat of Formation -641.2 ± 16.7 kJ·mol−1
Dipole Moment 3.89 ± 1.08 D
Volume 493.9 Å 3
Surface Area 387.63 Å 2
HOMO Energy -8.57 ± 0.55 eV
LUMO Energy 2.79 ± eV
Point Group Symmetry C1
Synonyms
  • 5-heptenoic acid, 7-(3-(3-hydroxy-1-octenyl)-6-thiabicyclo(3.1.1)hept-2-yl)-, (1alpha,2beta(z),3alpha(1e,3r*),5alpha)-
  • sta 2
  • stxa2
CAS Number(s)
  • 80408-46-4
  • 78647-10-6
InChIKey OVGWMUWIRHGGJP-WTODYLRWSA-N
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