5'-{[(3S)-3,4-Dimethylpentanoyl]Oxy}-3',4,4'',6'-Tetrahydroxy-1,1':4',1''-Terphenyl-2'-Yl 4-Hydroxybenzoate

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Properties Simple | Detailed

Formula C32H30O9
IUPAC Name [4-[(3s)-3,4-dimethylpentanoyl]oxy-2,5-dihydroxy-3,6-bis(4-oxocyclohexa-2,5-dien-1-yl)phenyl] 4-oxocyclohexa-2,5-diene-1-carboxylate
Molecular Mass 558.575 g·mol−1
Heat of Formation -1343.9 ± 16.7 kJ·mol−1
Dipole Moment 2.69 ± 1.08 D
Volume 644.58 Å 3
Surface Area 503.21 Å 2
HOMO Energy -8.46 ± 0.55 eV
LUMO Energy -1.01 ± eV
Point Group Symmetry C1
Synonyms
  • 4-hydroxy-benzoic acid 5'-(3,4-dimethyl-pentanoyloxy)-4,3',6',4''-tetrahydroxy-[1,1';4',1'']terphenyl-2'-yl ester
  • 4-hydroxybenzoic acid [4-[(3s)-3,4-dimethyl-1-oxopentoxy]-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] ester
  • 4-hydroxybenzoic acid [4-[(3s)-3,4-dimethylpentanoyl]oxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] ester
  • 5'-[(3,4-dimethylpentanoyl)oxy]-3',4,4'',6'-tetrahydroxy-1,1':4',1''-terphenyl-2'-yl 4-hydroxybenzoate
  • [4-[(3s)-3,4-dimethylpentanoyl]oxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 4-hydroxybenzoate
  • benzoic acid, 4-hydroxy-, 5'-[(3,4-dimethyl-1-oxopentyl)oxy]-3',4,4'',6'-tetrahydroxy[1,1':4',1''-terphenyl]-2'-yl ester
InChIKey IXNCXNGAGCSAMG-SFHVURJKSA-N
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