5-Epi-Isospongiaquinone

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Properties Simple | Detailed

Formula C22H30O4
IUPAC Name 3-[[(1r,2s,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxy-1,4-benzoquinone
Molecular Mass 358.471 g·mol−1
Heat of Formation -628.9 ± 16.7 kJ·mol−1
Dipole Moment 4.31 ± 1.08 D
Volume 439.93 Å 3
Surface Area 330.15 Å 2
HOMO Energy -9.14 ± 0.55 eV
LUMO Energy -1.42 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[[(1r,2s,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxy-1,4-benzoquinone
  • 3-[[(1r,2s,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxy-cyclohexa-2,5-diene-1,4-dione
  • 3-[[(1r,2s,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxy-p-benzoquinone
  • 3-[[(1r,2s,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
InChIKey LKNAVZKSKJJHQH-UPOGBMBOSA-N
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