(3Ar,4R,5R,9Ar,9Bs)-4,9A-Dihydroxy-6,9-Dimethyl-3-Methylene-2,7-Dioxo-2,3,3A,4,5,7,9A,9B-Octahydroazuleno[4,5-B]Furan-5-Yl 3-Methyl-2-Butenoate

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Properties Simple | Detailed

Formula C20H22O7
IUPAC Name [(3ar,4r,5r,9ar,9bs)-4,9a-dihydroxy-6,9-dimethyl-3-methylene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate
Molecular Mass 374.384 g·mol−1
Heat of Formation -1053.2 ± 16.7 kJ·mol−1
Dipole Moment 7.72 ± 1.08 D
Volume 431.18 Å 3
Surface Area 360.65 Å 2
HOMO Energy -10.04 ± 0.55 eV
LUMO Energy -0.56 ± eV
Point Group Symmetry C1
Synonyms
  • 2-butenoic acid, 3-methyl-, 2,3,3a,4,5,7,9a,9b-octahydro-4,9a-dihydroxy-6,9-dimethyl-3-methylene-2,7-dioxoazuleno(4,5-b)furan-5-yl ester, (3ar-(3aalpha,4alpha,5beta,9aalpha,9bbeta))-
  • 3-methylbut-2-enoic acid [(3ar,4r,5r,9ar,9bs)-4,9a-dihydroxy-2,7-diketo-6,9-dimethyl-3-methylene-3a,4,5,9b-tetrahydroazuleno[7,8-d]furan-5-yl] ester
  • 3-methylbut-2-enoic acid [(3ar,4r,5r,9ar,9bs)-4,9a-dihydroxy-6,9-dimethyl-3-methylene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-5-yl] ester
  • [(3ar,4r,5r,9ar,9bs)-4,9a-dihydroxy-6,9-dimethyl-3-methylene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-5-yl] 3-methylbut-2-enoate
  • [(3ar,4r,5r,9ar,9bs)-4,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-5-yl] 3-methylbut-2-enoate
CAS Number(s)
  • 115995-12-5
InChIKey AGGJZXSACXUOJX-ILCCUAOLSA-N
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