(5Z)-7-{(1S,2R,3R,5S)-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-[(1s,3r,4r,5s)-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 -646.7 ± 16.7 kJ·mol−1
Dipole Moment 3.29 ± 1.08 D
Volume 486.67 Å 3
Surface Area 392.06 Å 2
HOMO Energy -8.53 ± 0.55 eV
LUMO Energy -0.17 ± eV
Point Group Symmetry C1
Synonyms
  • (z)-7-[(1s,2r,3r,5s)-3-[(e,3r)-3-hydroxyoct-1-enyl]-7-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
InChIKey OVGWMUWIRHGGJP-WVDJAODQSA-N
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