Isorhapontin

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Properties Simple | Detailed

Formula C21H24O9
IUPAC Name (2s,3r,4s,5s,6r)-2-[3-hydroxy-5-[(e)-2-(4-hydroxy-3-methoxy-phenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Molecular Mass 420.410 g·mol−1
Heat of Formation -1380.6 ± 16.7 kJ·mol−1
Dipole Moment 2.65 ± 1.08 D
Volume 474.67 Å 3
Surface Area 422.94 Å 2
HOMO Energy -8.65 ± 0.55 eV
LUMO Energy -0.50 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r,4s,5s,6r)-2-[3-hydroxy-5-[(e)-2-(4-hydroxy-3-methoxy-phenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
  • (2s,3r,4s,5s,6r)-2-[3-hydroxy-5-[(e)-2-(4-hydroxy-3-methoxy-phenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
  • (2s,3r,4s,5s,6r)-2-[3-hydroxy-5-[(e)-2-(4-hydroxy-3-methoxy-phenyl)vinyl]phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol
  • (2s,3r,4s,5s,6r)-2-[3-hydroxy-5-[(e)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
  • (2s,3r,4s,5s,6r)-2-[3-hydroxy-5-[(e)-2-(4-hydroxy-3-methoxyphenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
  • acon1_001069
  • megxp0_000822
CAS Number(s)
  • 32727-29-0
InChIKey KLPUXMNQDCUPNO-DXKBKAGUSA-N
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