Khellinin

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Properties Simple | Detailed

Formula C19H20O10
IUPAC Name 4-methoxy-7-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]furo[3,2-g]chromen-5-one
Molecular Mass 408.356 g·mol−1
Heat of Formation -1422.5 ± 16.7 kJ·mol−1
Dipole Moment 5.35 ± 1.08 D
Volume 435.72 Å 3
Surface Area 391.24 Å 2
HOMO Energy -8.83 ± 0.55 eV
LUMO Energy -0.70 ± eV
Point Group Symmetry C1
Synonyms
  • 4-methoxy-7-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-5-pyrano[3,2-f]benzofuranone
  • 4-methoxy-7-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrano[3,2-f][1]benzoxol-5-one
  • 4-methoxy-7-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]pyrano[3,2-f]benzofuran-5-one
  • 4-methoxy-7-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]pyrano[3,2-f]benzofuran-5-one
  • khellol glucoside
  • khelloside
CAS Number(s)
  • 17226-75-4
InChIKey SJRACCTZSAUMGO-WIMVFMHDSA-N
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