(2R)-2-({[(5S,6S)-6-Amino-5-Hydroxy-1,3-Cyclohexadien-1-Yl]Carbonyl}Oxy)Propanoic Acid

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Properties Simple | Detailed

Formula C10H13NO5
IUPAC Name (2r)-2-[(5s,6s)-6-amino-5-hydroxy-cyclohexa-1,3-diene-1-carbonyl]oxypropanoic acid
Molecular Mass 227.214 g·mol−1
Heat of Formation -824.0 ± 16.7 kJ·mol−1
Dipole Moment 2.49 ± 1.08 D
Volume 260.43 Å 3
Surface Area 238.73 Å 2
HOMO Energy -9.58 ± 0.55 eV
LUMO Energy -1.02 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-[(5s,6s)-6-amino-5-hydroxy-cyclohexa-1,3-diene-1-carbonyl]oxypropanoic acid
  • (2r)-2-[(5s,6s)-6-amino-5-hydroxy-cyclohexa-1,3-diene-1-carbonyl]oxypropionic acid
  • (2r)-2-[(5s,6s)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carbonyl]oxypropanoic acid
  • (2r)-2-[[(5s,6s)-6-amino-5-hydroxy-1-cyclohexa-1,3-dienyl]-oxomethoxy]propanoic acid
  • (2r)-2-[[(5s,6s)-6-amino-5-hydroxy-1-cyclohexa-1,3-dienyl]carbonyloxy]propanoic acid
  • 1,3-cyclohexadiene-1-carboxylic acid, 6-amino-5-hydroxy-, 1-carboxyethyl ester, (5s-(1(s*), 5-alpha,6-beta))-
  • oryzoxymycin
CAS Number(s)
  • 12640-81-2
InChIKey IQCWWGXPBRRYAF-DTLFHODZSA-N
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