(1S,5R,6S,7S,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 [(1r,5s,6s,7s,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 -840.3 ± 16.7 kJ·mol−1
Dipole Moment 3.12 ± 1.08 D
Volume 490.54 Å 3
Surface Area 393.83 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy -0.42 ± eV
Point Group Symmetry C1
Synonyms
  • [(1s,5r,6s,7s,8s)-3-allyl-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-8-bicyclo[3.2.1]oct-2-enyl] acetate
  • [(1s,5r,6s,7s,8s)-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-3-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
  • [(1s,5r,6s,7s,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 [(1s,5r,6s,7s,8s)-3-allyl-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-8-bicyclo[3.2.1]oct-2-enyl] ester
  • acetic acid [(1s,5r,6s,7s,8s)-3-allyl-6-(3,4-dimethoxyphenyl)-4-keto-1-methoxy-7-methyl-8-bicyclo[3.2.1]oct-2-enyl] ester
InChIKey TVDQUJSTRADHSU-VNTFTLRASA-N
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