(3R,3As,4S,8As)-3-Hydroxy-3-Isopropyl-6,8A-Dimethyl-8-Oxo-1,2,3,3A,4,5,8,8A-Octahydro-4-Azulenyl (2E)-2-Methyl-2-Butenoate

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Properties Simple | Detailed

Formula C20H30O4
IUPAC Name [(3r,3as,4s,8as)-3-hydroxy-3-isopropyl-6,8a-dimethyl-8-oxo-2,3a,4,5-tetrahydro-1h-azulen-4-yl] (e)-2-methylbut-2-enoate
Molecular Mass 334.450 g·mol−1
Heat of Formation -849.7 ± 16.7 kJ·mol−1
Dipole Moment 6.62 ± 1.08 D
Volume 426.69 Å 3
Surface Area 330.32 Å 2
HOMO Energy -9.59 ± 0.55 eV
LUMO Energy -0.24 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-2-methylbut-2-enoic acid [(3r,3as,4s,8as)-3-hydroxy-3-isopropyl-6,8a-dimethyl-8-oxo-2,3a,4,5-tetrahydro-1h-azulen-4-yl] ester
  • (e)-2-methylbut-2-enoic acid [(3r,3as,4s,8as)-3-hydroxy-3-isopropyl-8-keto-6,8a-dimethyl-2,3a,4,5-tetrahydro-1h-azulen-4-yl] ester
  • [(3r,3as,4s,8as)-3-hydroxy-3-isopropyl-6,8a-dimethyl-8-oxo-2,3a,4,5-tetrahydro-1h-azulen-4-yl] (e)-2-methylbut-2-enoate
  • [(3r,3as,4s,8as)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1h-azulen-4-yl] (e)-2-methylbut-2-enoate
InChIKey YMWBTMBPEHUMBA-FAKHFBMMSA-N
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