(2S,3S)-2-[(1R,6S,7R,8S)-8-Methyl-9-Oxabicyclo[4.2.1]Nona-2,4-Dien-7-Yl]-6-Oxo-3,6-Dihydro-2H-Pyran-3-Yl Acetate

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Properties Simple | Detailed

Formula C16H18O5
IUPAC Name [(2s,3s)-2-[(1r,6s,7r,8s)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
Molecular Mass 290.311 g·mol−1
Heat of Formation -692.0 ± 16.7 kJ·mol−1
Dipole Moment 2.03 ± 1.08 D
Volume 339.53 Å 3
Surface Area 283.75 Å 2
HOMO Energy -9.32 ± 0.55 eV
LUMO Energy -0.73 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3s)-2-[(1s,6r,7s,8r)-7-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-8-yl]-6-oxo-2,3-dihydropyran-3-yl] ethanoate
  • acetic acid [(2s,3s)-2-[(1s,6r,7s,8r)-7-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-8-yl]-6-oxo-2,3-dihydropyran-3-yl] ester
  • acetic acid [(2s,3s)-6-keto-2-[(1s,6r,7s,8r)-7-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-8-yl]-2,3-dihydropyran-3-yl] ester
InChIKey MQZRLGPPQPUHBI-SUVXLDSESA-N
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