(1S,4As,6S,7S,7As)-4-[(β-D-Glucopyranosyloxy)Methyl]-6-Hydroxy-7-(Hydroxymethyl)-1,4A,5,6,7,7A-Hexahydrocyclopenta[C]Pyran-1-Yl 3-Methylbutanoate

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Properties Simple | Detailed

Formula C21H34O11
IUPAC Name [(1s,4as,6s,7s,7as)-6-hydroxy-7-(hydroxymethyl)-4-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
Molecular Mass 462.488 g·mol−1
Heat of Formation 595.9 ± 16.7 kJ·mol−1
Dipole Moment 3.51 ± 1.08 D
Volume 355.82 Å 3
Surface Area 288.05 Å 2
HOMO Energy -9.18 ± 0.55 eV
LUMO Energy -1.95 ± eV
Point Group Symmetry C1
Synonyms
  • 3-methylbutanoic acid [(1s,4as,6s,7s,7as)-6-hydroxy-7-(hydroxymethyl)-4-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] ester
  • 3-methylbutyric acid [(1s,4as,6s,7s,7as)-6-hydroxy-7-methylol-4-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] ester
  • [(1s,4as,6s,7s,7as)-6-hydroxy-7-(hydroxymethyl)-4-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
  • beta-d-glucopyranoside, (1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-(hydroxymethyl)-1-(3-methyl-1-oxobutoxy)cyclopenta(c)pyran-4-yl)methyl, (1s-(1-alpha,4a-alpha,6-alpha,7-alpha,7a-alpha))-
  • patrinoside
CAS Number(s)
  • 53962-20-2
InChIKey BGDMXWQJUGENQP-QPCLWJSESA-N
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