ChemSpider 2D Image | (4aR,5S,6R,7aS)-7-(Acetoxymethyl)-6,7-dihydroxy-1-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl 4-acetoxybenzoate | C34H40O19

(4aR,5S,6R,7aS)-7-(Acetoxymethyl)-6,7-dihydroxy-1-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl 4-acetoxybenzoate

  • Molecular FormulaC34H40O19
  • Average mass752.670 Da
  • Monoisotopic mass752.216370 Da
  • ChemSpider ID10483503

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(4aR,5S,6R,7aS)-7-(Acetoxymethyl)-6,7-dihydroxy-1-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl 4-acetoxybenzoate [ACD/IUPAC Name]
(4aR,5S,6R,7aS)-7-(Acetoxymethyl)-6,7-dihydroxy-1-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl-4-acetoxybenzoat [German] [ACD/IUPAC Name]
4-Acétoxybenzoate de (4aR,5S,6R,7aS)-7-(acétoxyméthyl)-6,7-dihydroxy-1-[(2,3,4,6-tétra-O-acétyl-β-D-glucopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(acetyloxy)-, (4aR,5S,6R,7aS)-7-[(acetyloxy)methyl]-1,4a,5,6,7,7a-hexahydro-6,7-dihydroxy-1-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]cyclopenta[c]pyran-5-yl ester [ACD/Index Name]
(4aR,5S,6R,7S,7aS)-7-((acetyloxy)methyl)-6,7-dihydroxy-1-((2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl 4-(acetyloxy)benzoate
(4aR,5S,6R,7S,7aS)-7-((acetyloxy)methyl)-6,7-dihydroxy-1-((2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl 4-(acetyloxy)benzoate (en)
[(4aR,5S,6R,7S,7aS)-7-(acetyloxymethyl)-6,7-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-acetyloxybenzoate
1030829-78-7 [RN]
MFCD30176725

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 781.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 119.3±3.0 kJ/mol
    Flash Point: 236.9±26.4 °C
    Index of Refraction: 1.574
    Molar Refractivity: 171.3±0.4 cm3
    #H bond acceptors: 19
    #H bond donors: 2
    #Freely Rotating Bonds: 19
    #Rule of 5 Violations: 2
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.49
    ACD/KOC (pH 5.5): 280.82
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.49
    ACD/KOC (pH 7.4): 280.82
    Polar Surface Area: 252 Å2
    Polarizability: 67.9±0.5 10-24cm3
    Surface Tension: 64.6±5.0 dyne/cm
    Molar Volume: 519.3±5.0 cm3

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