(5S,8S,9R)-8-Benzoyl-2-[(1S,2R,3S,4S)-3,4-Dibromo-1,2-Dihydroxyhexyl]-9-Hydroxy-8-Methoxy-3-Methyl-1-Oxa-7-Azaspiro[4.4]Non-2-Ene-4,6-Dione

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Properties Simple | Detailed

Formula C22H25Br2NO8
IUPAC Name (5s,8s,9r)-8-benzoyl-2-[(1s,2r,3s,4s)-3,4-dibromo-1,2-dihydroxy-hexyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
Molecular Mass 591.244 g·mol−1
Heat of Formation 421.0 ± 16.7 kJ·mol−1
Dipole Moment 20.40 ± 1.08 D
Volume 562.15 Å 3
Surface Area 407.39 Å 2
HOMO Energy -5.55 ± 0.55 eV
LUMO Energy -3.94 ± eV
Point Group Symmetry C1
Synonyms
  • (5s,6r,7s)-2-[(1s,2r,3s,4s)-3,4-dibromo-1,2-dihydroxy-hexyl]-6-hydroxy-7-methoxy-3-methyl-7-phenylcarbonyl-1-oxa-8-azaspiro[4.4]non-2-ene-4,9-dione
  • (5s,6r,7s)-2-[(1s,2r,3s,4s)-3,4-dibromo-1,2-dihydroxyhexyl]-6-hydroxy-7-methoxy-3-methyl-7-(oxo-phenylmethyl)-1-oxa-8-azaspiro[4.4]non-2-ene-4,9-dione
  • (5s,6r,7s)-7-(benzoyl)-2-[(1s,2r,3s,4s)-3,4-dibromo-1,2-dihydroxy-hexyl]-6-hydroxy-7-methoxy-3-methyl-1-oxa-8-azaspiro[4.4]non-2-ene-4,9-dione
  • (5s,6r,7s)-7-(benzoyl)-2-[(1s,2r,3s,4s)-3,4-dibromo-1,2-dihydroxy-hexyl]-6-hydroxy-7-methoxy-3-methyl-1-oxa-8-azaspiro[4.4]non-2-ene-4,9-quinone
  • (5s,6r,7s)-7-(benzoyl)-2-[(1s,2r,3s,4s)-3,4-dibromo-1,2-dihydroxyhexyl]-6-hydroxy-7-methoxy-3-methyl-1-oxa-8-azaspiro[4.4]non-2-ene-4,9-dione
  • 1-oxa-7-azaspiro(4.4)non-2-ene-4,6-dione, 8-benzoyl-2-(3,4-dibromo-1,2-dihydroxyhexyl)-9-hydroxy-8-methoxy-3-methyl-, (5s-(2(1r*,2s*,3r*,4r*),5alpha,8beta,9beta))-
  • 12.13-dibromopseurotin
CAS Number(s)
  • 58546-67-1
InChIKey LDAAGGJQWQILET-AMOXFCCISA-N
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