(2R,3S,3As,4E,6R,8R,11E,13Ar)-3,8-Diacetoxy-13A-Hydroxy-2,5,9,9,12-Pentamethyl-13-Oxo-2,3,3A,6,7,8,9,10,13,13A-Decahydro-1H-Cyclopenta[12]Annulen-6-Yl Benzoate

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Properties Simple | Detailed

Formula C31H40O8
IUPAC Name [(1s,2e,4r,6r,9e,12r,14r,15s)-6,15-diacetyloxy-12-hydroxy-3,7,7,10,14-pentamethyl-11-oxo-4-bicyclo[10.3.0]pentadeca-2,9-dienyl] benzoate
Molecular Mass 540.644 g·mol−1
Heat of Formation -1526.6 ± 16.7 kJ·mol−1
Dipole Moment 2.49 ± 1.08 D
Volume 660.24 Å 3
Surface Area 443.14 Å 2
HOMO Energy -9.42 ± 0.55 eV
LUMO Energy 2.42 ± eV
Point Group Symmetry C1
Synonyms
  • [(1s,2e,4r,6r,9e,12r,14r,15s)-6,15-diacetoxy-12-hydroxy-3,7,7,10,14-pentamethyl-11-oxo-4-bicyclo[10.3.0]pentadeca-2,9-dienyl] benzoate
  • benzoic acid [(1s,2e,4r,6r,9e,12r,14r,15s)-6,15-diacetoxy-12-hydroxy-11-keto-3,7,7,10,14-pentamethyl-4-bicyclo[10.3.0]pentadeca-2,9-dienyl] ester
  • benzoic acid [(1s,2e,4r,6r,9e,12r,14r,15s)-6,15-diacetoxy-12-hydroxy-3,7,7,10,14-pentamethyl-11-oxo-4-bicyclo[10.3.0]pentadeca-2,9-dienyl] ester
InChIKey UAKCWZDVHJZVRU-CJSPNJQUSA-N
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