ChemSpider 2D Image | Methyl (1S,4aR,5R,7S,7aS)-7-acetoxy-5-(benzoyloxy)-1-(beta-D-glucopyranosyloxy)-4a-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate | C26H32O14

Methyl (1S,4aR,5R,7S,7aS)-7-acetoxy-5-(benzoyloxy)-1-(β-D-glucopyranosyloxy)-4a-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC26H32O14
  • Average mass568.524 Da
  • Monoisotopic mass568.179199 Da
  • ChemSpider ID28424446

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,4aR,5R,7S,7aS)-7-Acétoxy-5-(benzoyloxy)-1-(β-D-glucopyranosyloxy)-4a-hydroxy-7-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 7-(acetyloxy)-5-(benzoyloxy)-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-, methyl ester, (1S,4aR,5R,7S,7aS)- [ACD/Index Name]
Methyl (1S,4aR,5R,7S,7aS)-7-acetoxy-5-(benzoyloxy)-1-(β-D-glucopyranosyloxy)-4a-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aR,5R,7S,7aS)-7-acetoxy-5-(benzoyloxy)-1-(β-D-glucopyranosyloxy)-4a-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]
[1246012-24-7] [RN]
1246012-24-7 [RN]
6-O-Benzoylphlorigidoside B
MFCD20260672

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 730.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.9±3.0 kJ/mol
    Flash Point: 239.9±26.4 °C
    Index of Refraction: 1.624
    Molar Refractivity: 131.2±0.4 cm3
    #H bond acceptors: 14
    #H bond donors: 5
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 3
    ACD/LogP: 0.18
    ACD/LogD (pH 5.5): -0.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 20.20
    ACD/LogD (pH 7.4): -0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.19
    Polar Surface Area: 208 Å2
    Polarizability: 52.0±0.5 10-24cm3
    Surface Tension: 76.5±5.0 dyne/cm
    Molar Volume: 371.8±5.0 cm3

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