ChemSpider 2D Image | (1S,4aS,5S,7S,7aS)-1-(beta-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2E)-3-phenylacrylate | C24H30O11

(1S,4aS,5S,7S,7aS)-1-(β-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2E)-3-phenylacrylate

  • Molecular FormulaC24H30O11
  • Average mass494.488 Da
  • Monoisotopic mass494.178802 Da
  • ChemSpider ID33823825

  • 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,4aS,5S,7S,7aS)-1-(β-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
(1S,4aS,5S,7S,7aS)-1-(β-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
(2E)-3-Phénylacrylate de (1S,4aS,5S,7S,7aS)-1-(β-D-glucopyranosyloxy)-4a,5-dihydroxy-7-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (1S,4aS,5S,7S,7aS)-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methylcyclopenta[c]pyran-7-yl ester, (2E)- [ACD/Index Name]
[(1S,4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
[1151862-67-7] [RN]
1151862-67-7 [RN]
6-Epiharpagoside
CID 95224650
MFCD28100327

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 720.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.5±3.0 kJ/mol
    Flash Point: 244.3±26.4 °C
    Index of Refraction: 1.660
    Molar Refractivity: 119.9±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 6
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: -0.92
    ACD/LogD (pH 5.5): -0.92
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.52
    ACD/LogD (pH 7.4): -0.92
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.52
    Polar Surface Area: 175 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 81.6±5.0 dyne/cm
    Molar Volume: 324.9±5.0 cm3

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