ChemSpider 2D Image | (2R,3R,4R,4aS,10bS)-3,4,10-Triacetoxy-2-(acetoxymethyl)-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-8-yl hexanoate | C28H34O14

(2R,3R,4R,4aS,10bS)-3,4,10-Triacetoxy-2-(acetoxymethyl)-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-8-yl hexanoate

  • Molecular FormulaC28H34O14
  • Average mass594.561 Da
  • Monoisotopic mass594.194885 Da
  • ChemSpider ID26343459

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,3R,4R,4aS,10bS)-3,4,10-Triacetoxy-2-(acetoxymethyl)-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-8-yl hexanoate [ACD/IUPAC Name]
(2R,3R,4R,4aS,10bS)-3,4,10-Triacetoxy-2-(acetoxymethyl)-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-8-yl-hexanoat [German] [ACD/IUPAC Name]
Hexanoate de (2R,3R,4R,4aS,10bS)-3,4,10-triacétoxy-2-(acétoxyméthyl)-9-méthoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromén-8-yle [French] [ACD/IUPAC Name]
Hexanoic acid, (2R,3R,4R,4aS,10bS)-3,4,10-tris(acetyloxy)-2-[(acetyloxy)methyl]-2,3,4,4a,6,10b-hexahydro-9-methoxy-6-oxopyrano[3,2-c][2]benzopyran-8-yl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 622.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 259.7±31.5 °C
Index of Refraction: 1.543
Molar Refractivity: 139.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 596.31
ACD/KOC (pH 5.5): 3375.08
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 596.31
ACD/KOC (pH 7.4): 3375.08
Polar Surface Area: 176 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 441.1±5.0 cm3

Click to predict properties on the Chemicalize site


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