ChemSpider 2D Image | Picroside III | C25H30O13

Picroside III

  • Molecular FormulaC25H30O13
  • Average mass538.498 Da
  • Monoisotopic mass538.168640 Da
  • ChemSpider ID22913218

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1aS,1bS,2S,5aR,6S,6aS)-2-(β-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate [ACD/IUPAC Name]
(1aS,1bS,2S,5aR,6S,6aS)-2-(β-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl-(2E)-3-(4-hydroxy-3-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
(2E)-3-(4-Hydroxy-3-méthoxyphényl)acrylate de (1aS,1bS,2S,5aR,6S,6aS)-2-(β-D-glucopyranosyloxy)-1a-(hydroxyméthyl)-1a,1b,2,5a,6,6a-hexahydrooxiréno[4,5]cyclopenta[1,2-c]pyran-6-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (1aS,1bS,2S,5aR,6S,6aS)-2-(β-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-6-yl ester, (2E)- [ACD/Index Name]
64461-95-6 [RN]
6-O-feruloylcatalpol
Picroside III
[770721-33-0] [RN]
6-Feruloylcatalpol
770721-33-0 [RN]
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 791.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 120.7±3.0 kJ/mol
    Flash Point: 266.9±26.4 °C
    Index of Refraction: 1.678
    Molar Refractivity: 125.9±0.4 cm3
    #H bond acceptors: 13
    #H bond donors: 6
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 3
    ACD/LogP: -2.58
    ACD/LogD (pH 5.5): -1.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.12
    ACD/LogD (pH 7.4): -1.93
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.11
    Polar Surface Area: 197 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 88.3±5.0 dyne/cm
    Molar Volume: 334.0±5.0 cm3

    Click to predict properties on the Chemicalize site


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