Petasin

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Formula C20H28O3
IUPAC Name [(1r,2r,7s,8ar)-7-isopropenyl-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (z)-2-methylbut-2-enoate
Molecular Mass 316.435 g·mol−1
Heat of Formation -557.4 ± 16.7 kJ·mol−1
Dipole Moment 4.73 ± 1.08 D
Volume 417.06 Å 3
Surface Area 346.53 Å 2
HOMO Energy -9.60 ± 0.55 eV
LUMO Energy -0.05 ± eV
Point Group Symmetry C1
Synonyms
  • (z)-2-methylbut-2-enoic acid [(1r,2r,7s,8ar)-7-isopropenyl-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] ester
  • (z)-2-methylbut-2-enoic acid [(1r,2r,7s,8ar)-7-isopropenyl-6-keto-1,8a-dimethyl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] ester
  • [(1r,2r,7s,8ar)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (z)-2-methylbut-2-enoate
  • [(1r,2r,7s,8ar)-7-isopropenyl-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (z)-2-methylbut-2-enoate
CAS Number(s)
  • 26577-85-5
InChIKey ISTBXSFGFOYLTM-NZEDGPFZSA-N
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