(1β)-8-Oxoaristol-9-En-1-Yl 3-Methylbutanoate

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Properties Simple | Detailed

Formula C20H30O3
IUPAC Name [(1ar,4r,7r,7ar,7bs)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] 3-methylbutanoate
Molecular Mass 318.450 g·mol−1
Heat of Formation -621.9 ± 16.7 kJ·mol−1
Dipole Moment 3.61 ± 1.08 D
Volume 419.79 Å 3
Surface Area 334.22 Å 2
HOMO Energy -9.77 ± 0.55 eV
LUMO Energy -0.07 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,4r,5s,6s,7r)-1-isovaleryloxyaristol-9-en-8-one
  • 3-methyl-butyric acid 1,1,7,7a-tetramethyl-2-oxo-1a,2,4,5,6,7,7a,7b-octahydro-1h-cyclopropa[a]naphthalen-4-yl ester
  • butanoic acid, 3-methyl-, (1ar,4r,7r,7ar,7bs)-1a,2,4,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-2-oxo-1h-cyclopropa[a]naphthalen-4-yl ester
  • kanshone f
InChIKey PTYVAENMFGJFCK-JZPXUEKVSA-N
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