Methyl (1R,4Ar,6R,7S,7Ar)-6-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-Propenoyl]Oxy}-1-(β-D-Glucopyranosyloxy)-7-Methyl-1,4A,5,6,7,7A-Hexahydrocyclopenta[C]Pyran-4-Carboxylate

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Properties Simple | Detailed

Formula C26H30O13
IUPAC Name [(1r,4ar,6r,7s,7ar)-7-methyl-4-(oxomethylene)-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl] 3-(4,5-dioxocyclohex-2-en-1-ylidene)prop-2-enoate; methanone
Molecular Mass 550.509 g·mol−1
Heat of Formation -2191.7 ± 16.7 kJ·mol−1
Dipole Moment 5.86 ± 1.08 D
Volume 621.79 Å 3
Surface Area 516.25 Å 2
HOMO Energy -9.09 ± 0.55 eV
LUMO Energy 2.03 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,4ar,6r,7s,7ar)-6-[(e)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-7-methyl-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester
  • (1r,4ar,6r,7s,7ar)-6-[(e)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester
  • 7-caffeoylloganin
  • cyclopenta(c)pyran-4-carboxylic acid, 6-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1-(beta-d-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1s-(1alpha,4aalpha,6alpha(e),7alpha,7aalpha))-
  • methyl (1r,4ar,6r,7s,7ar)-6-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylate
  • methyl (1r,4ar,6r,7s,7ar)-6-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylate
  • methyl (1s-(1alpha,4aalpha,6alpha(e),7alpha,7aalpha))-6-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1-(beta-d-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methylcyclopenta(c)pyran-4-carboxylate
  • methyl 6-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1-(beta-d-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methylcyclopenta(c)pyran-4-carboxylate (1s-(1alpha,4aalpha,6alpha(e),7alpha,7aalpha))-
CAS Number(s)
  • 139051-14-2
InChIKey KIHORLJRBOKKJE-QWYKAIPVSA-N
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