Methyl (1S,4Ar,6S,7S,7Ar)-4A,6-Dihydroxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-5,6,7,7A-Tetrahydro-1H-Cyclopenta[C]Pyran-4-Carboxylate

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Properties Simple | Detailed

Formula C17H26O11
IUPAC Name methyl (1s,4ar,6s,7s,7ar)-4a,6-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,6,7,7a-tetrahydro-1h-cyclopenta[c]pyran-4-carboxylate
Molecular Mass 406.382 g·mol−1
Heat of Formation -1996.5 ± 16.7 kJ·mol−1
Dipole Moment 2.30 ± 1.08 D
Volume 451.73 Å 3
Surface Area 374.4 Å 2
HOMO Energy -10.03 ± 0.55 eV
LUMO Energy -0.26 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,4ar,6s,7s,7ar)-4a,6-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5,6,7,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid methyl ester
  • (1s,4ar,6s,7s,7ar)-4a,6-dihydroxy-7-methyl-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5,6,7,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid methyl ester
  • methyl (1s,4ar,6s,7s,7ar)-4a,6-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,6,7,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylate
InChIKey IKSXXSBNUQXFLT-SPFXQFGZSA-N
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