Neo-Irietetraol

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Properties Simple | Detailed

Formula C20H34Br2O4
IUPAC Name (1r,4s,4as,7r,8ar)-4-bromo-7-[(1r,3r,5s)-3-bromo-5-hydroxy-1,2,2-trimethyl-cyclopentyl]-1,4a-dimethyl-decalin-1,7,8a-triol
Molecular Mass 498.290 g·mol−1
Heat of Formation -1044.1 ± 16.7 kJ·mol−1
Dipole Moment 5.04 ± 1.08 D
Volume 485.47 Å 3
Surface Area 352.66 Å 2
HOMO Energy -9.89 ± 0.55 eV
LUMO Energy 0.27 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,4s,4as,7r,8ar)-4-bromo-7-[(1r,3r,5s)-3-bromo-5-hydroxy-1,2,2-trimethyl-cyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol
  • (1r,4s,4as,7r,8ar)-4-bromo-7-[(1r,3r,5s)-3-bromo-5-hydroxy-1,2,2-trimethyl-cyclopentyl]-1,4a-dimethyl-decalin-1,7,8a-triol
  • (1r,4s,4as,7r,8ar)-4-bromo-7-[(1r,3r,5s)-3-bromo-5-hydroxy-1,2,2-trimethylcyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol
  • (1r,4s,4as,7r,8ar)-4-bromo-7-[(1r,3r,5s)-3-bromo-5-hydroxy-1,2,2-trimethylcyclopentyl]-1,4a-dimethyldecalin-1,7,8a-triol
  • 1,7,8a(1h)-naphthalenetriol, 4-bromo-7-[(1r,3r,5s)-3-bromo-5-hydroxy-1,2,2-trimethylcyclopentyl]octahydro-1,4a-dimethyl-, (1r,4s,4as,7r,8ar)-
  • 4-bromo-7-(3-bromo-5-hydroxy-1,2,2-trimethyl-cyclopentyl)-1,4a-dimethyl-octahydro-naphthalene-1,7,8a-triol
  • neoirietetraol
  • rel-(1r,4s,4as,7r,8ar)-4-bromo-7-[(1r,3r,5s)-3-bromo-5-hydroxy-1,2,2-trimethylcyclopentyl]-1,4a-dimethyloctahydronaphthalene-1,7,8a(1h)-triol
InChIKey DNRSHPZOBKEHNQ-AWJYIKAYSA-N
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Elements H C O Br