(1R,2R,8Ar)-7-Isopropylidene-1,8A-Dimethyl-6-Oxo-1,2,3,4,6,7,8,8A-Octahydro-2-Naphthalenyl (2Z)-2-Methyl-2-Butenoate

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Properties Simple | Detailed

Formula C20H28O3
IUPAC Name [(1r,2r,8ar)-7-isopropylidene-1,8a-dimethyl-6-oxo-2,3,4,8-tetrahydro-1h-naphthalen-2-yl] (z)-2-methylbut-2-enoate
Molecular Mass 316.435 g·mol−1
Heat of Formation -588.3 ± 16.7 kJ·mol−1
Dipole Moment 4.74 ± 1.08 D
Volume 413.81 Å 3
Surface Area 343.56 Å 2
HOMO Energy -9.42 ± 0.55 eV
LUMO Energy 2.92 ± eV
Point Group Symmetry C1
Synonyms
  • (z)-2-methylbut-2-enoic acid [(1r,2r,8ar)-7-isopropylidene-1,8a-dimethyl-6-oxo-2,3,4,8-tetrahydro-1h-naphthalen-2-yl] ester
  • (z)-2-methylbut-2-enoic acid [(1r,2r,8ar)-7-isopropylidene-6-keto-1,8a-dimethyl-2,3,4,8-tetrahydro-1h-naphthalen-2-yl] ester
  • [(1r,2r,8ar)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1h-naphthalen-2-yl] (z)-2-methylbut-2-enoate
  • [(1r,2r,8ar)-7-isopropylidene-1,8a-dimethyl-6-oxo-2,3,4,8-tetrahydro-1h-naphthalen-2-yl] (z)-2-methylbut-2-enoate
  • isopetasin
InChIKey OFDHBFFGRFCQOW-KSEJUSODSA-N
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