5-Amino-4-Hydroxy-3-{[(1R,2S,4As,8As)-1,2,4A-Trimethyl-5-Methylenedecahydro-1-Naphthalenyl]Methyl}-1,2-Benzoquinone

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Properties Simple | Detailed

Formula C21H29NO3
IUPAC Name 3-[[(1r,2s,4as,8as)-1,2,4a-trimethyl-5-methylene-decalin-1-yl]methyl]-5-amino-4-hydroxy-1,2-benzoquinone
Molecular Mass 343.460 g·mol−1
Heat of Formation -470.9 ± 16.7 kJ·mol−1
Dipole Moment 7.28 ± 1.08 D
Volume 426.93 Å 3
Surface Area 322.23 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy -1.20 ± eV
Point Group Symmetry C1
Synonyms
  • 2,5-cyclohexadiene-1,4-dione, 5-amino-3-(((1r,2s,4as,8as)-decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl)methyl)-2-hydroxy
  • 3-[[(1r,2s,4as,8as)-1,2,4a-trimethyl-5-methylene-1-decalinyl]methyl]-5-amino-4-hydroxy-1,2-benzoquinone
  • 3-[[(1r,2s,4as,8as)-1,2,4a-trimethyl-5-methylene-decalin-1-yl]methyl]-5-amino-4-hydroxy-1,2-benzoquinone
  • 3-[[(1r,2s,4as,8as)-1,2,4a-trimethyl-5-methylene-decalin-1-yl]methyl]-5-amino-4-hydroxy-o-benzoquinone
  • 3-[[(1r,2s,4as,8as)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2h-naphthalen-1-yl]methyl]-5-amino-4-hydroxy-cyclohexa-3,5-diene-1,2-dione
  • 3-[[(1r,2s,4as,8as)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2h-naphthalen-1-yl]methyl]-5-amino-4-hydroxycyclohexa-3,5-diene-1,2-dione
  • smenospongine
CAS Number(s)
  • 113021-53-7
InChIKey OBQPWRJUZHGREQ-NUATZEMDSA-N
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