3-Hydroxy-4-[(2E)-3-(4-Hydroxyphenyl)-2-Propenoyl]Phenyl β-D-Allopyranoside

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Properties Simple | Detailed

Formula C21H22O9
IUPAC Name (e)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-en-1-one
Molecular Mass 418.394 g·mol−1
Heat of Formation -1360.1 ± 16.7 kJ·mol−1
Dipole Moment 3.14 ± 1.08 D
Volume 466.42 Å 3
Surface Area 411.55 Å 2
HOMO Energy -9.20 ± 0.55 eV
LUMO Energy -1.11 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]prop-2-en-1-one
  • (e)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
  • (e)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-en-1-one
  • (e)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]prop-2-en-1-one
  • (e)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]prop-2-en-1-one
InChIKey XQWFHGOIUZFQPJ-XETXNTDKSA-N
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