1-{(1S,2S,4Ar,5S,6R,8R,8As)-2-[(2R)-2-Butanyl]-5,6-Dihydroxy-1,8-Dimethyl-1,2,4A,5,6,7,8,8A-Octahydro-1-Naphthalenyl}-3-Hydroxy-1-Propanone

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Properties Simple | Detailed

Formula C19H32O4
IUPAC Name 1-[(1s,2s,4ar,5s,6r,8r,8as)-5,6-dihydroxy-1,8-dimethyl-2-[(1r)-1-methylpropyl]-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-1-yl]-3-hydroxy-propan-1-one
Molecular Mass 324.455 g·mol−1
Heat of Formation -891.0 ± 16.7 kJ·mol−1
Dipole Moment 1.99 ± 1.08 D
Volume 409.29 Å 3
Surface Area 319.46 Å 2
HOMO Energy -9.75 ± 0.55 eV
LUMO Energy 0.63 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[(1s,2s,4ar,5s,6r,8r,8as)-2-[(2r)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-1-yl]-3-hydroxy-propan-1-one
  • 1-[(1s,2s,4ar,5s,6r,8r,8as)-2-[(2r)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-1-yl]-3-hydroxypropan-1-one
  • 1-[(1s,2s,4ar,5s,6r,8r,8as)-5,6-dihydroxy-1,8-dimethyl-2-sec-butyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-1-yl]-3-hydroxy-propan-1-one
  • 1-[(1s,2s,4ar,5s,6r,8r,8as)-5,6-dihydroxy-1,8-dimethyl-2-sec-butyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-1-yl]-3-hydroxypropan-1-one
InChIKey KOPHBZXWJSZGMB-HAWFMJENSA-N
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