Phlomiol

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Formula C17H26O13
IUPAC Name methyl (1s,4ar,5r,6s,7r,7ar)-4a,5,6,7-tetrahydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Molecular Mass 438.381 g·mol−1
Heat of Formation -2393.9 ± 16.7 kJ·mol−1
Dipole Moment 0.89 ± 1.08 D
Volume 465.58 Å 3
Surface Area 378.1 Å 2
HOMO Energy -10.26 ± 0.55 eV
LUMO Energy -0.56 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,4ar,5r,6s,7r,7ar)-4a,5,6,7-tetrahydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester
  • (1s,4ar,5r,6s,7r,7ar)-4a,5,6,7-tetrahydroxy-7-methyl-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester
  • methyl (1s,4ar,5r,6s,7r,7ar)-4a,5,6,7-tetrahydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate
  • methyl (1s,4ar,5r,6s,7r,7ar)-4a,5,6,7-tetrahydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate
InChIKey QNOVPOGNFVHQOK-FXFRRNMTSA-N
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