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

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Properties Simple | Detailed

Formula C13H16O6
IUPAC Name (1s,3r,4s)-1,6,8-trihydroxy-3,4,5-trimethyl-isochromane-7-carboxylic acid
Molecular Mass 268.263 g·mol−1
Heat of Formation -1128.2 ± 16.7 kJ·mol−1
Dipole Moment 6.33 ± 1.08 D
Volume 300.47 Å 3
Surface Area 263.44 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy -0.45 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3r,4s)-1,6,8-trihydroxy-3,4,5-trimethyl-7-isochromancarboxylic acid
  • (1s,3r,4s)-1,6,8-trihydroxy-3,4,5-trimethyl-isochroman-7-carboxylic acid
  • (1s,3r,4s)-1,6,8-trihydroxy-3,4,5-trimethylisochroman-7-carboxylic acid
  • 3,4-dihydro-1,6,8-trihydroxy-3,4,5-trimethyl-1h-2-benzopyran-7-carboxylic acid
  • citrinin hydrate
CAS Number(s)
  • 157643-56-6
InChIKey MBTAFMZUDOUGPS-CGKQSRJASA-N
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