(1S,4As,6S,7R,7As)-1-(β-D-Allopyranosyloxy)-6-Hydroxy-7-Methyl-1,4A,5,6,7,7A-Hexahydrocyclopenta[C]Pyran-4-Carboxylic Acid

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Properties Simple | Detailed

Formula C16H24O10
IUPAC Name (1s,4as,6s,7r,7as)-6-hydroxy-7-methyl-1-[(2s,3r,4r,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 376.356 g·mol−1
Heat of Formation -1836.5 ± 16.7 kJ·mol−1
Dipole Moment 3.33 ± 1.08 D
Volume 417.99 Å 3
Surface Area 351.17 Å 2
HOMO Energy -9.86 ± 0.55 eV
LUMO Energy -0.22 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,4as,6s,7r,7as)-1-[(5xi)-beta-d-xylo-hexopyranosyloxy]-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
  • (1s,4as,6s,7r,7as)-6-hydroxy-7-methyl-1-[(2s,3r,4r,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,6s,7r,7as)-6-hydroxy-7-methyl-1-[(2s,3r,4r,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,6s,7r,7as)-6-hydroxy-7-methyl-1-[(2s,3r,4r,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,6s,7r,7as)-6-hydroxy-7-methyl-1-[[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylic acid
  • 1/c16h24o10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21h,2-3h2,1h3,(h,22,23)/t5-,6+,8-,9?,10+,11+,12-,13+,15-,16-/m0/s
  • 6-hydroxy-7-methyl-1-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-1,4a,5,6,7,7a-hexahydro-cyclopenta[c]pyran-4-carboxylic acid
  • cyclopenta[c]pyran-4-carboxylic acid, 1-[(5xi)-beta-d-xylo-hexopyranosyloxy]-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, (1s,4as,6s,7r,7as)-
InChIKey JNNGEAWILNVFFD-JSCRWETRSA-N
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