ChemSpider 2D Image | (1S,4aS,7R,7aR)-1-(D-Glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid | C16H24O9

(1S,4aS,7R,7aR)-1-(D-Glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

  • Molecular FormulaC16H24O9
  • Average mass360.356 Da
  • Monoisotopic mass360.142029 Da
  • ChemSpider ID59760303

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1S,4aS,7R,7aR)-1-(D-Glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonsäure [German] [ACD/IUPAC Name]
(1S,4aS,7R,7aR)-1-(D-Glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid [ACD/IUPAC Name]
Acide (1S,4aS,7R,7aR)-1-(D-glucopyranosyloxy)-7-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4-carboxylique [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1-(D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, (1S,4aS,7R,7aR)- [ACD/Index Name]
(1S,4aS,7R,7aR)-7-methyl-1-(((3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
(1S,4aS,7R,7aR)-7-methyl-1-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid
7-deoxy-8-epi-loganic acid
88668-99-9 [RN]
8-Epideoxyloganic acid
MFCD28009391

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 597.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.8 mmHg at 25°C
    Enthalpy of Vaporization: 102.1±6.0 kJ/mol
    Flash Point: 217.9±23.6 °C
    Index of Refraction: 1.613
    Molar Refractivity: 82.5±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -0.97
    ACD/LogD (pH 5.5): -1.95
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 146 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 75.7±5.0 dyne/cm
    Molar Volume: 237.1±5.0 cm3

    Click to predict properties on the Chemicalize site


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