Methyl (1S,4As,7S,7Ar)-1-(β-D-Glucopyranosyloxy)-7-Methyl-5-Oxo-1,4A,5,6,7,7A-Hexahydrocyclopenta[C]Pyran-4-Carboxylate

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Properties Simple | Detailed

Formula C17H24O10
IUPAC Name methyl (1s,4as,7s,7ar)-7-methyl-5-oxo-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,6,7,7a-tetrahydro-1h-cyclopenta[c]pyran-4-carboxylate
Molecular Mass 388.366 g·mol−1
Heat of Formation -1779.6 ± 16.7 kJ·mol−1
Dipole Moment 5.46 ± 1.08 D
Volume 436.99 Å 3
Surface Area 368.51 Å 2
HOMO Energy -9.65 ± 0.55 eV
LUMO Energy -0.14 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,4as,7s,7ar)-5-keto-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,6,7,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid methyl ester
  • (1s,4as,7s,7ar)-7-methyl-5-oxo-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4a,6,7,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid methyl ester
  • cornin
  • cornin (glycoside)
  • cyclopenta(c)pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-1-(beta-d-glucopyranosyloxy)-7-methyl-5-oxo-, methyl ester, (1s-(1-alpha,4a-alpha,7-alapha,7a-alpha))-
  • cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-d-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-5-oxo-, methyl ester, (1s-(1alpha,4aalpha,7alpha,7aalpha))- (9ci)
  • glucopyranoside, verbenalol, beta-d-
  • lmpr01020117
  • methyl (1s,4as,7s,7ar)-7-methyl-5-oxo-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylate
  • methyl (1s,4as,7s,7ar)-7-methyl-5-oxo-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,6,7,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylate
  • verbenalin
  • verbenalin (6ci,7ci,8ci)
  • verbenalol, beta-d-glucopyranoside
  • verbenaloside
CAS Number(s)
  • 548-37-8
InChIKey HLXRWTJXGMHOFN-XJSNKYLASA-N
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