2-(4-Hydroxyphenyl)Ethyl (1S,4As,7R,7As)-1-(β-D-Glucopyranosyloxy)-7-Methyl-6-Oxo-1,4A,5,6,7,7A-Hexahydrocyclopenta[C]Pyran-4-Carboxylate

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Properties Simple | Detailed

Formula C24H30O11
IUPAC Name 2-(4-hydroxyphenyl)ethyl (1s,4as,7r,7as)-7-methyl-6-oxo-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,7,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylate
Molecular Mass 494.488 g·mol−1
Heat of Formation -1895.6 ± 16.7 kJ·mol−1
Dipole Moment 2.83 ± 1.08 D
Volume 566.04 Å 3
Surface Area 479.12 Å 2
HOMO Energy -9.18 ± 0.55 eV
LUMO Energy -0.33 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,4as,7r,7as)-6-keto-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,5,7,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid 2-(4-hydroxyphenyl)ethyl ester
  • (1s,4as,7r,7as)-7-methyl-6-oxo-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4a,5,7,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid 2-(4-hydroxyphenyl)ethyl ester
  • 2-(4-hydroxyphenyl)ethyl (1s,4as,7r,7as)-7-methyl-6-oxo-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,5,7,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylate
  • cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-d-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-6-oxo-, 2-(4-hydroxyphenyl)ethyl ester, (1s-(1alpha,4aalpha,7alpha,7aalpha))-
  • syringopicroside
CAS Number(s)
  • 29118-80-7
InChIKey VBXLWOOOZVFVNF-MUNFHUKUSA-N
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