(2S,3As,4Ar,6S,8S,8As,9R,10R)-8,9-Diacetoxy-2,6-Dihydroxy-3A-(2-Hydroxy-2-Propanyl)-1,8A-Dimethyl-5-Methylene-2,3,3A,4,4A,5,6,7,8,8A,9,10-Dodecahydrobenzo[F]Azulen-10-Yl Benzoate

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Properties Simple | Detailed

Formula C31H40O9
IUPAC Name carbon dioxide; 4-(ethynoxymethyl)-5-[[2-(2-hydroxyethynyl)-3-methyl-5-(oxiran-2-ylidenemethylene)-4-oxo-cyclopent-2-en-1-ylidene]methylene]-6-methylene-cyclohex-2-en-1-one
Molecular Mass 556.644 g·mol−1
Heat of Formation -1668.8 ± 16.7 kJ·mol−1
Dipole Moment 3.90 ± 1.08 D
Volume 663.71 Å 3
Surface Area 456.81 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy 2.40 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,4r,5r,5as,6s,8s,9ar,10as)-5,6-diacetoxy-2,8-dihydroxy-10a-(1-hydroxy-1-methyl-ethyl)-3,5a-dimethyl-9-methylene-2,4,5,6,7,8,9a,10-octahydro-1h-benzo[g]azulen-4-yl] benzoate
  • [(2s,4r,5r,5as,6s,8s,9ar,10as)-5,6-diacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1h-benzo[g]azulen-4-yl] benzoate
  • benzoic acid [(2s,4r,5r,5as,6s,8s,9ar,10as)-5,6-diacetoxy-2,8-dihydroxy-10a-(1-hydroxy-1-methyl-ethyl)-3,5a-dimethyl-9-methylene-2,4,5,6,7,8,9a,10-octahydro-1h-benzo[g]azulen-4-yl] ester
  • benzoic acid [(2s,4r,5r,5as,6s,8s,9ar,10as)-5,6-diacetoxy-2,8-dihydroxy-10a-(1-hydroxy-1-methylethyl)-3,5a-dimethyl-9-methylene-2,4,5,6,7,8,9a,10-octahydro-1h-benzo[g]azulen-4-yl] ester
  • brevifoliol
CAS Number(s)
  • 134955-83-2
InChIKey VWGCDYGRSUJYGJ-GPOPEEISSA-N
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