(1S,4As,7R,7As)-1-(β-D-Glucopyranosyloxy)-7-Hydroxy-7-(Hydroxymethyl)-1,4A,7,7A-Tetrahydrocyclopenta[C]Pyran-4-Carboxylic Acid

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Properties Simple | Detailed

Formula C16H22O11
IUPAC Name (1s,4as,7r,7as)-7-hydroxy-7-(hydroxymethyl)-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,7a-dihydro-1h-cyclopenta[c]pyran-4-carboxylic acid
Molecular Mass 390.339 g·mol−1
Heat of Formation -1914.8 ± 16.7 kJ·mol−1
Dipole Moment 2.59 ± 1.08 D
Volume 421.0 Å 3
Surface Area 352.05 Å 2
HOMO Energy -10.05 ± 0.55 eV
LUMO Energy -0.35 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,4as,7r,7as)-7-hydroxy-7-(hydroxymethyl)-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1h-cyclopenta[d]pyran-4-carboxylic acid
  • (1s,4as,7r,7as)-7-hydroxy-7-(hydroxymethyl)-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,7a-dihydro-1h-cyclopenta[d]pyran-4-carboxylic acid
  • (1s,4as,7r,7as)-7-hydroxy-7-(hydroxymethyl)-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4a,7a-dihydro-1h-cyclopenta[d]pyran-4-carboxylic acid
  • (1s,4as,7r,7as)-7-hydroxy-7-methylol-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,7a-dihydro-1h-cyclopenta[d]pyran-4-carboxylic acid
  • cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-d-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, (1s-(1alpha,4aalpha,7beta,7aalpha))- (9ci)
  • lmpr01020113
  • monotropein
  • monotropein (8ci)
CAS Number(s)
  • 5945-50-6
InChIKey HPWWQPXTUDMRBI-NJPMDSMTSA-N
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