(4R,5R,6R,7R)-4,6,7,8-Tetrahydroxy-5-Methoxy-2-Oxooctanoic Acid

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Properties Simple | Detailed

Formula C9H16O8
IUPAC Name (4r,5r,6r,7r)-4,6,7,8-tetrahydroxy-5-methoxy-2-oxo-octanoic acid
Molecular Mass 252.219 g·mol−1
Heat of Formation -1479.1 ± 16.7 kJ·mol−1
Dipole Moment 2.90 ± 1.08 D
Volume 285.08 Å 3
Surface Area 260.86 Å 2
HOMO Energy -10.26 ± 0.55 eV
LUMO Energy -0.70 ± eV
Point Group Symmetry C1
Synonyms
  • (4r,5r,6r,7r)-4,6,7,8-tetrahydroxy-2-keto-5-methoxy-caprylic acid
  • (4r,5r,6r,7r)-4,6,7,8-tetrahydroxy-5-methoxy-2-oxo-octanoic acid
  • 3-deoxy-5-o-methylmanno-2-octolusonic acid
  • 3-methyl-kdo
CAS Number(s)
  • 111187-87-2
InChIKey HFBGCURPZAAYRW-XVFCMESISA-N
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