(3R,4S,5R)-5-[(1R)-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-[(1r)-1-carboxy-1-phosphono-ethoxy]-4-hydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid
Molecular Mass 406.174 g·mol−1
Heat of Formation -2916.6 ± 16.7 kJ·mol−1
Dipole Moment 4.97 ± 1.08 D
Volume 400.22 Å 3
Surface Area 327.27 Å 2
HOMO Energy -9.76 ± 0.55 eV
LUMO Energy -0.86 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,4s,5r)-4-hydroxy-5-[(1r)-2-hydroxy-1-methyl-2-oxo-1-phosphono-ethoxy]-3-phosphonooxy-cyclohexene-1-carboxylic acid
  • (3r,4s,5r)-4-hydroxy-5-[(1r)-2-hydroxy-1-methyl-2-oxo-1-phosphonoethoxy]-3-phosphonooxy-1-cyclohexenecarboxylic acid
  • (3r,4s,5r)-4-hydroxy-5-[(1r)-2-hydroxy-2-keto-1-methyl-1-phosphono-ethoxy]-3-phosphonooxy-cyclohexene-1-carboxylic acid
  • (3r,4s,5r)-4-hydroxy-5-[(2r)-1-hydroxy-1-oxo-2-phosphono-propan-2-yl]oxy-3-phosphonooxy-cyclohexene-1-carboxylic acid
  • (3r,4s,5r)-4-hydroxy-5-[(2r)-1-hydroxy-1-oxo-2-phosphonopropan-2-yl]oxy-3-phosphonooxycyclohexene-1-carboxylic acid
  • [3r-[3a,4a,5b(r*)]]-5-(1-carboxy-1-phosphonoethoxy)-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid
  • rc1
InChIKey HUOJJMMXOWLGJU-QGOVLLJGSA-N
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