(3R,4S)-6,8-Dihydroxy-3,4,5-Trimethyl-1-Oxo-3,4-Dihydro-1H-Isochromene-7-Carboxylic Acid

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Properties Simple | Detailed

Formula C13H14O6
IUPAC Name (3r,4s)-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-isochromane-7-carboxylic acid
Molecular Mass 266.247 g·mol−1
Heat of Formation -1087.4 ± 16.7 kJ·mol−1
Dipole Moment 6.04 ± 1.08 D
Volume 290.16 Å 3
Surface Area 255.98 Å 2
HOMO Energy -9.54 ± 0.55 eV
LUMO Energy 2.03 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,4s)-6,8-dihydroxy-1-keto-3,4,5-trimethyl-isochroman-7-carboxylic acid
  • (3r,4s)-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-7-isochromancarboxylic acid
  • (3r,4s)-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-isochroman-7-carboxylic acid
  • (3r,4s)-6,8-dihydroxy-3,4,5-trimethyl-1-oxoisochroman-7-carboxylic acid
  • 1h-2-benzopyran-7-carboxylic acid, 3,4-dihydro-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-, (3r-trans)-
  • acon0_000322
  • acon1_001305
  • dihydrocitrinone
  • megxm0_000092
CAS Number(s)
  • 65718-85-6
InChIKey VVVMDYGNIVXIIG-INEUFUBQSA-N
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