(4E)-4-{(1S,2R,3S,6R)-2-[(3S)-3-Cyclohexyl-3-Hydroxy-1-Propyn-1-Yl]-3-Hydroxybicyclo[4.2.0]Oct-7-Ylidene}Butanoic Acid

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Properties Simple | Detailed

Formula C21H30O4
IUPAC Name (4e)-4-[(1s,2r,3s,6r)-2-[(3s)-3-cyclohexyl-3-hydroxy-prop-1-ynyl]-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
Molecular Mass 346.461 g·mol−1
Heat of Formation -584.1 ± 16.7 kJ·mol−1
Dipole Moment 3.01 ± 1.08 D
Volume 446.35 Å 3
Surface Area 342.93 Å 2
HOMO Energy -9.59 ± 0.55 eV
LUMO Energy 0.94 ± eV
Point Group Symmetry C1
Synonyms
  • (4e)-4-[(1s,2r,3s,6r)-2-[(3s)-3-cyclohexyl-3-hydroxy-prop-1-ynyl]-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
  • (4e)-4-[(1s,2r,3s,6r)-2-[(3s)-3-cyclohexyl-3-hydroxy-prop-1-ynyl]-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butyric acid
  • (4e)-4-[(1s,2r,3s,6r)-2-[(3s)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
  • butanoic acid, 4-(2-(3-cyclohexyl-3-hydroxy-1-propynyl)-3-hydroxybicyclo(4.2.0)oct-7-ylidene)-, (1s-(1alpha,2alpha(r*),3beta,6alpha,7z))-
  • rs 93427
  • rs 93427-007
  • rs-93427-007
CAS Number(s)
  • 105284-21-7
InChIKey LOWIKMYPLIPDBI-VQWMHQLJSA-N
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