Methyl (1S,4As,7R,7As)-1-(β-D-Glucopyranosyloxy)-4'-(4-Hydroxy-3-Methoxybenzoyl)-5'-Oxo-4A,7A-Dihydro-1H,5'H-Spiro[Cyclopenta[C]Pyran-7,2'-Furan]-4-Carboxylate

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Properties Simple | Detailed

Formula C27H24O14
IUPAC Name methyl (1s,4as,7r,7as)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1h-cyclopenta[d]pyran-7,2'-furan]-4-carboxylate
Molecular Mass 572.471 g·mol−1
Heat of Formation -2107.1 ± 16.7 kJ·mol−1
Dipole Moment 6.76 ± 1.08 D
Volume 631.76 Å 3
Surface Area 503.91 Å 2
HOMO Energy -9.25 ± 0.55 eV
LUMO Energy -1.12 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,4as,7r,7as)-4'-(4-hydroxy-3-methoxy-benzoyl)-5'-keto-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-spiro[4a,7a-dihydro-1h-cyclopenta[d]pyran-7,2'-furan]-4-carboxylic acid methyl ester
  • (1s,4as,7r,7as)-4'-[(4-hydroxy-3-methoxyphenyl)-oxomethyl]-5'-oxo-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-spiro[4a,7a-dihydro-1h-cyclopenta[d]pyran-7,2'-furan]carboxylic acid methyl ester
  • methyl (1s,4as,7r,7as)-4'-(4-hydroxy-3-methoxy-benzoyl)-5'-oxo-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[4a,7a-dihydro-1h-cyclopenta[d]pyran-7,2'-furan]-4-carboxylate
  • methyl (1s,4as,7r,7as)-4'-(4-hydroxy-3-methoxy-phenyl)carbonyl-5'-oxo-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-spiro[4a,7a-dihydro-1h-cyclopenta[d]pyran-7,2'-furan]-4-carboxylate
InChIKey RIDIXCFHWOHPTF-SPJPOALZSA-N
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