2H-1,4-Benzoxazin-3(4H)-One, 7-Chloro-2-(β-D-Glucopyranosyloxy)-

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Properties Simple | Detailed

Formula C14H16ClNO8
IUPAC Name (2r)-7-chloro-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4h-1,4-benzoxazin-3-one
Molecular Mass 361.732 g·mol−1
Heat of Formation -1340.3 ± 16.7 kJ·mol−1
Dipole Moment 2.12 ± 1.08 D
Volume 382.24 Å 3
Surface Area 316.22 Å 2
HOMO Energy -9.11 ± 0.55 eV
LUMO Energy -0.74 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-7-chloro-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-1,4-benzoxazin-3-one
  • (2r)-7-chloro-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4h-1,4-benzoxazin-3-one
  • (2r)-7-chloro-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4h-1,4-benzoxazin-3-one
  • (2r)-7-chloro-2-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4h-1,4-benzoxazin-3-one
  • (2r)-7-chloro-3-oxo-3,4-dihydro-2h-1,4-benzoxazin-2-yl rel-beta-d-glucopyranoside
  • 2h-1,4-benzoxazin-3(4h)-one, 7-chloro-2-(beta-d-glucopyranosyloxy)-, (2r)-
  • 7-chloro-(2r)-2-o-beta-d-glucopyranosyl-2h-1,4-benzoxazin-3(4h)-one
  • 7-chloro-2-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-4h-benzo[1,4]oxazin-3-one
InChIKey VMKDFEOKUWRINT-TWTZXXGESA-N
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