2-[(2,5-Dihydroxy-3-{[(1R,2S,4As,8As)-1,2,4A,5-Tetramethyl-1,2,3,4,4A,7,8,8A-Octahydro-1-Naphthalenyl]Methyl}Phenyl)Sulfanyl]Benzoic Acid

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Properties Simple | Detailed

Formula C28H34O4S
IUPAC Name 2-[3-[[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxy-phenyl]sulfanylbenzoic acid
Molecular Mass 466.632 g·mol−1
Heat of Formation -706.2 ± 16.7 kJ·mol−1
Dipole Moment 2.99 ± 1.08 D
Volume 564.83 Å 3
Surface Area 377.25 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy -0.76 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[3-[[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxy-phenyl]sulfanylbenzoic acid
  • 2-[3-[[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]sulfanylbenzoic acid
  • 2-[[3-[[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxy-phenyl]thio]benzoic acid
  • 2-[[3-[[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]thio]benzoic acid
InChIKey PXYOTUPOITWOPU-JWNPUDRZSA-N
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