Swertiamarin

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Properties Simple | Detailed

Formula C16H22O10
IUPAC Name (3s,4r,4ar)-4a-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-vinyl-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one
Molecular Mass 374.340 g·mol−1
Heat of Formation -1712.5 ± 16.7 kJ·mol−1
Dipole Moment 5.19 ± 1.08 D
Volume 408.89 Å 3
Surface Area 344.26 Å 2
HOMO Energy -10.34 ± 0.55 eV
LUMO Energy -0.40 ± eV
Point Group Symmetry C1
Synonyms
  • (4ar,5r,6s)-4a-hydroxy-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-vinyl-3,4,5,6-tetrahydropyrano[5,4-c]pyran-1-one
  • (4ar,5r,6s)-4a-hydroxy-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-vinyl-3,4,5,6-tetrahydropyrano[5,4-c]pyran-1-one
  • (4ar,5r,6s)-4a-hydroxy-6-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5-vinyl-3,4,5,6-tetrahydropyrano[5,4-c]pyran-1-one
  • (4ar,5r,6s)-5-ethenyl-4a-hydroxy-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[5,4-c]pyran-1-one
  • acon1_000546
  • megxp0_000871
CAS Number(s)
  • 17388-39-5
InChIKey HEYZWPRKKUGDCR-QBXMEVCASA-N
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