(1R,4R,5S)-4-Hydroxy-4-[(3E,6E)-3,6-Octadien-1-Yl]-6-Oxabicyclo[3.1.0]Hexan-2-One

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Properties Simple | Detailed

Formula C13H18O3
IUPAC Name (1r,4r,5s)-4-hydroxy-4-[(3e,6e)-octa-3,6-dienyl]-6-oxabicyclo[3.1.0]hexan-2-one
Molecular Mass 222.280 g·mol−1
Heat of Formation -345.8 ± 16.7 kJ·mol−1
Dipole Moment 2.78 ± 1.08 D
Volume 287.27 Å 3
Surface Area 275.5 Å 2
HOMO Energy -9.77 ± 0.55 eV
LUMO Energy 3.05 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,2r,5r)-2-hydroxy-2-[(3e,6e)-octa-3,6-dienyl]-6-oxabicyclo[3.1.0]hexan-4-one
  • 6-oxabicyclo(3.1.0)hexan-2-one, 4-hydroxy-4-(3,6-octadienyl)-, (1alpha,4beta,4(3e,6e),5alpha)-(+-)-
  • carbacerulenin
  • dl-carbacerulenin
CAS Number(s)
  • 147589-12-6
InChIKey QHVHSBUFOWIADJ-CDDKAPTLSA-N
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