8-Epi-Deoxyloganic Acid

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Properties Simple | Detailed

Formula C16H24O9
IUPAC Name (1s,4as,7r,7ar)-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[c]pyran-4-carboxylic acid
Molecular Mass 360.356 g·mol−1
Heat of Formation -1666.9 ± 16.7 kJ·mol−1
Dipole Moment 2.39 ± 1.08 D
Volume 409.92 Å 3
Surface Area 338.04 Å 2
HOMO Energy -9.75 ± 0.55 eV
LUMO Energy -0.12 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,4as,7r,7ar)-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-carboxylic acid
  • (1s,4as,7r,7ar)-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-carboxylic acid
  • (1s,4as,7r,7ar)-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
  • (1s,4as,7r,7ar)-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
  • 8-epideoxyloganic acid
InChIKey DSXFHNSGLYXPNG-PKUPRILXSA-N
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