ChemSpider 2D Image | picroside II | C23H28O13

picroside II

  • Molecular FormulaC23H28O13
  • Average mass512.461 Da
  • Monoisotopic mass512.153015 Da
  • ChemSpider ID10118920

  • 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 4-hydroxy-3-methoxybenzoate [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-4-hydroxy-3-methoxybenzoat [German] [ACD/IUPAC Name]
39012-20-9 [RN]
4-Hydroxy-3-méthoxybenzoate 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]
Benzoic acid, 4-hydroxy-3-methoxy-, (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 [ACD/Index Name]
picroside II
(1AS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1a,1b,2,5a,6,6a-hexahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxy-3-methoxybenzoate
[1aS-(1aa,1bb,2b,5ab,6b,6aa)]-1α,1β,2,5α,6,6α-hexahydro-6-[(4-hydroxy-3-methoxybenzoyl)oxy]-1alp
[39012-20-9] [RN]
1961245-47-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC08382348 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 780.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 119.2±3.0 kJ/mol
    Flash Point: 267.9±26.4 °C
    Index of Refraction: 1.681
    Molar Refractivity: 116.8±0.4 cm3
    #H bond acceptors: 13
    #H bond donors: 6
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 3
    ACD/LogP: -2.50
    ACD/LogD (pH 5.5): -1.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.19
    ACD/LogD (pH 7.4): -1.99
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.81
    Polar Surface Area: 197 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 92.3±5.0 dyne/cm
    Molar Volume: 308.5±5.0 cm3

    Click to predict properties on the Chemicalize site


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