(2S,4As,5R,7S,8S,8As)-7,8-Dihydroxy-1,1,4A-Trimethyl-6-Methylene-5-{[(2-Oxo-2H-Chromen-7-Yl)Oxy]Methyl}Decahydro-2-Naphthalenyl Acetate

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Properties Simple | Detailed

Formula C26H32O7
IUPAC Name [(2s,4as,5r,7s,8s,8as)-7,8-dihydroxy-1,1,4a-trimethyl-6-methylene-5-[(2-oxochromen-7-yl)oxymethyl]decalin-2-yl] acetate
Molecular Mass 456.528 g·mol−1
Heat of Formation -1169.9 ± 16.7 kJ·mol−1
Dipole Moment 4.80 ± 1.08 D
Volume 544.6 Å 3
Surface Area 424.92 Å 2
HOMO Energy -9.21 ± 0.55 eV
LUMO Energy -1.04 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,4ar,5s,7r,8r,8ar)-7,8-dihydroxy-1,1,4a-trimethyl-6-methylene-5-{[(2-oxo-2h-chromen-7-yl)oxy]methyl}decahydronaphthalen-2-yl rel-acetate
  • 2h-1-benzopyran-2-one, 7-[[(1r,3s,4s,4as,6s,8as)-6-(acetyloxy)decahydro-3,4-dihydroxy-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methoxy]-
  • [(2s,4as,5r,7s,8s,8as)-7,8-dihydroxy-1,1,4a-trimethyl-6-methylene-5-[(2-oxochromen-7-yl)oxymethyl]decalin-2-yl] acetate
  • [(2s,4as,5r,7s,8s,8as)-7,8-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2h-naphthalen-2-yl] acetate
  • [(2s,4as,5r,7s,8s,8as)-7,8-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2h-naphthalen-2-yl] ethanoate
  • acetic acid [(2s,4as,5r,7s,8s,8as)-7,8-dihydroxy-1,1,4a-trimethyl-6-methylene-5-[(2-oxo-7-chromenyl)oxymethyl]-2-decalinyl] ester
  • assafoetidnol b
InChIKey CKPWNMFJQJVNER-DVITTYBWSA-N
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