ChemSpider 2D Image | Methyl (1S,4aR,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-4a,7-dihydroxy-7-methyl-6-{[(2E)-3-phenyl-2-propenoyl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate | C26H32O13

Methyl (1S,4aR,6S,7R,7aS)-1-(β-D-glucopyranosyloxy)-4a,7-dihydroxy-7-methyl-6-{[(2E)-3-phenyl-2-propenoyl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC26H32O13
  • Average mass552.524 Da
  • Monoisotopic mass552.184265 Da
  • ChemSpider ID33823758

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,4aR,6S,7R,7aS)-1-(β-D-Glucopyranosyloxy)-4a,7-dihydroxy-7-méthyl-6-{[(2E)-3-phényl-2-propenoyl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,7-dihydroxy-7-methyl-6-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]-, methyl ester, (1S,4aR,6S,7R,7aS)- [ACD/Index Name]
Methyl (1S,4aR,6S,7R,7aS)-1-(β-D-glucopyranosyloxy)-4a,7-dihydroxy-7-methyl-6-{[(2E)-3-phenyl-2-propenoyl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aR,6S,7R,7aS)-1-(β-D-glucopyranosyloxy)-4a,7-dihydroxy-7-methyl-6-{[(2E)-3-phenyl-2-propenoyl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]
[53526-67-3] [RN]
53526-67-3 [RN]
Durantoside I
methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
MFCD22417266

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 771.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 117.8±3.0 kJ/mol
    Flash Point: 256.0±26.4 °C
    Index of Refraction: 1.648
    Molar Refractivity: 130.8±0.4 cm3
    #H bond acceptors: 13
    #H bond donors: 6
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 3
    ACD/LogP: -0.53
    ACD/LogD (pH 5.5): -0.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.25
    ACD/LogD (pH 7.4): -0.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.25
    Polar Surface Area: 202 Å2
    Polarizability: 51.9±0.5 10-24cm3
    Surface Tension: 80.9±5.0 dyne/cm
    Molar Volume: 359.6±5.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement