5,7-Dihydroxy-3-(4-Hydroxyphenyl)-6,8-Bis[(2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-2-Yl]-4H-Chromen-4-One

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Properties Simple | Detailed

Formula C27H20O15
IUPAC Name 2-[(1s)-1-[(6e)-7-hydroxy-4,5-dioxo-3-(4-oxocyclohexa-2,5-dien-1-yl)-6-(2-oxovinyloxymethylene)-2h-chromen-2-ylium-8-yl]-2-oxo-ethoxy]propanedial; methanone; oxaldehyde
Molecular Mass 584.439 g·mol−1
Heat of Formation -2512.5 ± 16.7 kJ·mol−1
Dipole Moment 8.06 ± 1.08 D
Volume 632.97 Å 3
Surface Area 514.94 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy -0.83 ± eV
Point Group Symmetry C1
Synonyms
  • 4h-1-benzopyran-4-one, 6,8-di-beta-d-glucopyranosyl-5,7-dihydroxy-3-(4-hydroxyphenyl)-
  • 5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone
  • 5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
  • 5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
  • 5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone
  • paniculatin
CAS Number(s)
  • 32361-88-9
InChIKey ISNRVVKKHPECQN-BOLWDHOCSA-N
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