(5Z)-7-[(2S,4S,5R)-4-(2-Hydroxyphenyl)-2-(Trifluoromethyl)-1,3-Dioxan-5-Yl]-5-Heptenoic Acid

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Formula C18H21F3O5
IUPAC Name (z)-7-[(2s,4s,5r)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hept-5-enoic acid
Molecular Mass 374.352 g·mol−1
Heat of Formation -1539.0 ± 16.7 kJ·mol−1
Dipole Moment 4.71 ± 1.08 D
Volume 408.65 Å 3
Surface Area 323.0 Å 2
HOMO Energy -9.30 ± 0.55 eV
LUMO Energy -0.15 ± eV
Point Group Symmetry C1
Synonyms
  • (z)-7-[(2s,4s,5r)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hept-5-enoic acid
  • 5-heptenoic acid, 7-(4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl)-, (2alpha,4alpha,5alpha(z))-
  • 7-(4-o-hydroxyphenyl-2-trifluoromethyl-1,3-dioxan-5-yl)heptenoic acid
  • ici 185,282
  • ici 185282
  • ici185282
  • tocris-0836
CAS Number(s)
  • 106393-80-0
InChIKey ZWAVGFSZMACJHA-PMNBYGLBSA-N
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