Marein

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Properties Simple | Detailed

Formula C21H22O11
IUPAC Name (e)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-en-1-one
Molecular Mass 450.393 g·mol−1
Heat of Formation -1681.4 ± 16.7 kJ·mol−1
Dipole Moment 6.39 ± 1.08 D
Volume 492.2 Å 3
Surface Area 429.53 Å 2
HOMO Energy -8.85 ± 0.55 eV
LUMO Energy -0.87 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-(3,4-dihydroxyphenyl)-1-(4-(beta-d-glucopyranosyloxy)-2,3-dihydroxyphenyl)-2-propen-1-one
  • (e)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]prop-2-en-1-one
  • (e)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
  • (e)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-en-1-one
  • (e)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]prop-2-en-1-one
  • (e)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]prop-2-en-1-one
  • 2-propen-1-one, 3-(3,4-dihydroxyphenyl)-1-(4-(beta-d-glucopyranosyloxy)-2,3-dihydroxyphenyl)-, (e)-
CAS Number(s)
  • 535-96-6
InChIKey XGEYXJDOVMEJNG-HTFDPZBKSA-N
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