(3R,4S,5R)-5-[(1S)-1-Carboxy-1-Phosphonoethoxy]-4-Hydroxy-3-(Phosphonooxy)-1-Cyclohexene-1-Carboxylic Acid

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Properties Simple | Detailed

Formula C10H16O13P2
IUPAC Name (3r,4s,5r)-5-[(1s)-1-carboxy-1-phosphono-ethoxy]-4-hydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid
Molecular Mass 406.174 g·mol−1
Heat of Formation -2946.4 ± 16.7 kJ·mol−1
Dipole Moment 5.79 ± 1.08 D
Volume 397.99 Å 3
Surface Area 330.08 Å 2
HOMO Energy -10.07 ± 0.55 eV
LUMO Energy -0.82 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,4s,5r)-4-hydroxy-5-[(1s)-2-hydroxy-1-methyl-2-oxo-1-phosphono-ethoxy]-3-phosphonooxy-cyclohexene-1-carboxylic acid
  • (3r,4s,5r)-4-hydroxy-5-[(1s)-2-hydroxy-1-methyl-2-oxo-1-phosphonoethoxy]-3-phosphonooxy-1-cyclohexenecarboxylic acid
  • (3r,4s,5r)-4-hydroxy-5-[(1s)-2-hydroxy-2-keto-1-methyl-1-phosphono-ethoxy]-3-phosphonooxy-cyclohexene-1-carboxylic acid
  • (3r,4s,5r)-4-hydroxy-5-[(2s)-1-hydroxy-1-oxo-2-phosphono-propan-2-yl]oxy-3-phosphonooxy-cyclohexene-1-carboxylic acid
  • [3r-[3a,4a,5b(s*)]]-5-(1-carboxy-1-phosphonoethoxy)-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid
  • sc1
InChIKey HUOJJMMXOWLGJU-JQCUSGDOSA-N
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