(1R,5S,6R,7R,8S)-3-Allyl-6-(3,4-Dimethoxyphenyl)-1-Methoxy-7-Methyl-4-Oxobicyclo[3.2.1]Oct-2-En-8-Yl Acetate

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Properties Simple | Detailed

Formula C23H28O6
IUPAC Name [(1s,5r,6r,7r,8s)-3-allyl-7-(3,4-dimethoxyphenyl)-5-methoxy-6-methyl-2-oxo-8-bicyclo[3.2.1]oct-3-enyl] acetate
Molecular Mass 400.465 g·mol−1
Heat of Formation -842.2 ± 16.7 kJ·mol−1
Dipole Moment 3.32 ± 1.08 D
Volume 497.39 Å 3
Surface Area 394.72 Å 2
HOMO Energy -9.12 ± 0.55 eV
LUMO Energy -0.26 ± eV
Point Group Symmetry C1
Synonyms
  • [(1r,5s,6r,7r,8s)-3-allyl-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-8-bicyclo[3.2.1]oct-2-enyl] acetate
  • [(1r,5s,6r,7r,8s)-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-3-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
  • [(1r,5s,6r,7r,8s)-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-3-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] ethanoate
  • acetic acid [(1r,5s,6r,7r,8s)-3-allyl-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-8-bicyclo[3.2.1]oct-2-enyl] ester
  • acetic acid [(1r,5s,6r,7r,8s)-3-allyl-6-(3,4-dimethoxyphenyl)-4-keto-1-methoxy-7-methyl-8-bicyclo[3.2.1]oct-2-enyl] ester
  • bicyclo(3.2.1)oct-3-en-2-one, 8-(acetyloxy)-7-(3,4-dimethoxyphenyl)-5-methoxy-6-methyl-3-(2-propenyl)-, (1s-(6-endo,7-exo,8-syn))-
  • delta(8')-3,4,5'-trimethoxy-4'-acetoxy-2',3',4',5'-tetrahydro-2'-oxo-7.3',8.5'-neolignan
CAS Number(s)
  • 149438-61-9
InChIKey TVDQUJSTRADHSU-WWDCKHPPSA-N
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