4-({4-[(2,4-Dihydroxy-3,6-Dimethylbenzoyl)Oxy]-2-Hydroxy-3,5,6-Trimethylbenzoyl}Oxy)-2-Hydroxy-3,5,6-Trimethylbenzoic Acid

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Properties Simple | Detailed

Formula C29H30O10
IUPAC Name 4-[4-(2,4-dihydroxy-3,6-dimethyl-benzoyl)oxy-2-hydroxy-3,5,6-trimethyl-benzoyl]oxy-2-hydroxy-3,5,6-trimethyl-benzoic acid
Molecular Mass 538.542 g·mol−1
Heat of Formation -1781.7 ± 16.7 kJ·mol−1
Dipole Moment 5.76 ± 1.08 D
Volume 609.67 Å 3
Surface Area 499.62 Å 2
HOMO Energy -8.83 ± 0.55 eV
LUMO Energy -0.69 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[4-(2,4-dihydroxy-3,6-dimethyl-phenyl)carbonyloxy-2-hydroxy-3,5,6-trimethyl-phenyl]carbonyloxy-2-hydroxy-3,5,6-trimethyl-benzoic acid
  • 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid
  • 4-[[4-[(2,4-dihydroxy-3,6-dimethylphenyl)-oxomethoxy]-2-hydroxy-3,5,6-trimethylphenyl]-oxomethoxy]-2-hydroxy-3,5,6-trimethylbenzoic acid
  • benzoic acid, 4-((2,4-dihydroxy-3,6-dimethylbenzoyl)oxy)-2-hydroxy-3,5,6-trimethyl-, 4-carboxy-3-hydroxy-2,5,6-trimethylphenyl ester
  • thielavin a
  • thielavin-a
CAS Number(s)
  • 71950-66-8
InChIKey MGGMNKJGDSNTKZ-UHFFFAOYSA-N
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