ChemSpider 2D Image | (1aS,1bS,2S,5aR,6S,6aS)-1a-(Acetoxymethyl)-2-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl acetate | C27H34O16

(1aS,1bS,2S,5aR,6S,6aS)-1a-(Acetoxymethyl)-2-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl acetate

  • Molecular FormulaC27H34O16
  • Average mass614.549 Da
  • Monoisotopic mass614.184692 Da
  • ChemSpider ID10483543

  • 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)-1a-(Acetoxymethyl)-2-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl acetate [ACD/IUPAC Name]
(1aS,1bS,2S,5aR,6S,6aS)-1a-(Acetoxymethyl)-2-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (1aS,1bS,2S,5aR,6S,6aS)-1a-(acétoxyméthyl)-2-[(2,3,4,6-tétra-O-acétyl-β-D-glucopyranosyl)oxy]-1a,1b,2,5a,6,6a-hexahydrooxiréno[4,5]cyclopenta[1,2-c]pyran-6-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-(acetyloxy)-1a-[(acetyloxy)methyl]-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl, tetraacetate [ACD/Index Name]
(1aS,1bS,2S,5aR,6S,6aS)-1a-((acetyloxy)methyl)-2-((2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl acetate
(1aS,1bS,2S,5aR,6S,6aS)-1a-((acetyloxy)methyl)-2-((2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl acetate (en)
[(2R,3R,4S,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-6-acetyloxy-1a-(acetyloxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
6910-20-9 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL502128/
MFCD30176764

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 646.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 270.2±31.5 °C
    Index of Refraction: 1.539
    Molar Refractivity: 136.7±0.4 cm3
    #H bond acceptors: 16
    #H bond donors: 0
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 2
    ACD/LogP: 0.71
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 3.31
    ACD/KOC (pH 5.5): 82.01
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 3.31
    ACD/KOC (pH 7.4): 82.01
    Polar Surface Area: 198 Å2
    Polarizability: 54.2±0.5 10-24cm3
    Surface Tension: 55.8±5.0 dyne/cm
    Molar Volume: 436.1±5.0 cm3

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