3-[({(1S,5R,6R)-6-Hydroxy-8,10-Dioxo-1-[(1S,2S)-1,2,3-Trihydroxy-2-Methylpropyl]-2-Oxa-7,9-Diazabicyclo[4.2.2]Dec-5-Yl}Methyl)Sulfanyl]Benzaldehyde

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Properties Simple | Detailed

Formula C19H24N2O8S
IUPAC Name 3-[[(1s,5r,6r)-6-hydroxy-8,10-dioxo-1-[(1s,2s)-1,2,3-trihydroxy-2-methyl-propyl]-2-oxa-7,9-diazabicyclo[4.2.2]decan-5-yl]methylsulfanyl]benzaldehyde
Molecular Mass 440.467 g·mol−1
Heat of Formation -1312.9 ± 16.7 kJ·mol−1
Dipole Moment 1.23 ± 1.08 D
Volume 479.02 Å 3
Surface Area 398.48 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy 2.06 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[[(1s,5r,6r)-6-hydroxy-8,10-diketo-1-[(1s,2s)-1,2,3-trihydroxy-2-methyl-propyl]-2-oxa-7,9-diazabicyclo[4.2.2]decan-5-yl]methylthio]benzaldehyde
  • 3-[[(1s,5r,6r)-6-hydroxy-8,10-dioxo-1-[(1s,2s)-1,2,3-trihydroxy-2-methyl-propyl]-2-oxa-7,9-diazabicyclo[4.2.2]decan-5-yl]methylsulfanyl]benzaldehyde
  • 3-[[(1s,5r,6r)-6-hydroxy-8,10-dioxo-1-[(1s,2s)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]decan-5-yl]methylthio]benzaldehyde
  • 5a-(3-formylphenylsulfanyl)-dihydrobicyclomycin
  • fpd
InChIKey LVFCJUVYCSPOOY-KRJMWWHISA-N
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