ChemSpider 2D Image | [(2R,3R,4S,5R,6S)-4,5-diacetoxy-6-[[(1S)-8-methoxy-1-methyl-3-oxo-1H-benzo[f]isobenzofuran-9-yl]oxy]-2-[[(2R,3R,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl] acetate | C40H46O21

[(2R,3R,4S,5R,6S)-4,5-diacetoxy-6-[[(1S)-8-methoxy-1-methyl-3-oxo-1H-benzo[f]isobenzofuran-9-yl]oxy]-2-[[(2R,3R,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl] acetate

  • Molecular FormulaC40H46O21
  • Average mass862.781 Da
  • Monoisotopic mass862.253174 Da
  • ChemSpider ID8947213

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3S)-5-Methoxy-3-methyl-1-oxo-1,3-dihydronaphtho[2,3-c]furan-4-yl-2,3,4-tri-O-acetyl-6-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2,3,4-Tri-O-acétyl-6-O-(2,3,4,6-tétra-O-acétyl-β-D-glucopyranosyl)-β-D-glucopyranoside de (3S)-5-méthoxy-3-méthyl-1-oxo-1,3-dihydronaphto[2,3-c]furan-4-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 857.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 124.5±3.0 kJ/mol
Flash Point: 338.7±34.3 °C
Index of Refraction: 1.572
Molar Refractivity: 200.4±0.4 cm3
#H bond acceptors: 21
#H bond donors: 0
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 2
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 425.42
ACD/KOC (pH 5.5): 2650.40
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 425.42
ACD/KOC (pH 7.4): 2650.40
Polar Surface Area: 257 Å2
Polarizability: 79.4±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 609.4±5.0 cm3

Click to predict properties on the Chemicalize site


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