(5Z)-7-{(1S,2R,3R,4R)-3-[(1E,3R)-3-Hydroxy-4-(4-Iodophenoxy)-1-Buten-1-Yl]-7-Oxabicyclo[2.2.1]Hept-2-Yl}-5-Heptenoic Acid

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Properties Simple | Detailed

Formula C23H29IO5
IUPAC Name (z)-7-[(1s,2r,3r,4r)-3-[(e,3r)-3-hydroxy-4-(4-iodophenoxy)but-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
Molecular Mass 512.378 g·mol−1
Heat of Formation -695.0 ± 16.7 kJ·mol−1
Dipole Moment 1.68 ± 1.08 D
Volume 533.8 Å 3
Surface Area 473.69 Å 2
HOMO Energy -8.65 ± 0.55 eV
LUMO Energy 2.72 ± eV
Point Group Symmetry C1
Synonyms
  • 5-heptenoic acid, 7-(3-(3-hydroxy-4-(4-(iodo-125i)phenoxy)-1-butenyl)-7-oxabicyclo(2.2.1)hept-2-yl)-, (1s-(1alpha,2alpha(z),3beta(1e,3s*),4alpha))-
  • 7-(3-(3-hydroxy-4-(4'-iodophenoxy)-1-butenyl)-7-oxabicyclo(2.2.1)heptan-2-yl)-5-heptenoic acid
CAS Number(s)
  • 124924-85-2
InChIKey UYFMSCHBODMWON-GEUMQUDLSA-N
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