ChemSpider 2D Image | (1aS,1bR,2R,5aR,6S,6aR)-2-(beta-L-Glucopyranosyloxy)-5a-hydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E,6R)-6-hydroxy-2,6-dimethyl-2,7-octadienoate | C25H36O12

(1aS,1bR,2R,5aR,6S,6aR)-2-(β-L-Glucopyranosyloxy)-5a-hydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E,6R)-6-hydroxy-2,6-dimethyl-2,7-octadienoate

  • Molecular FormulaC25H36O12
  • Average mass528.546 Da
  • Monoisotopic mass528.220703 Da
  • ChemSpider ID113600567

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1aS,1bR,2R,5aR,6S,6aR)-2-(β-L-Glucopyranosyloxy)-5a-hydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E,6R)-6-hydroxy-2,6-dimethyl-2,7-octadienoate [ACD/IUPAC Name]
(1aS,1bR,2R,5aR,6S,6aR)-2-(β-L-Glucopyranosyloxy)-5a-hydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl-(2E,6R)-6-hydroxy-2,6-dimethyl-2,7-octadienoat [German] [ACD/IUPAC Name]
(2E,6R)-6-Hydroxy-2,6-diméthyl-2,7-octadiénoate de (1aS,1bR,2R,5aR,6S,6aR)-2-(β-L-glucopyranosyloxy)-5a-hydroxy-1a-méthyl-1a,1b,2,5a,6,6a-hexahydrooxiréno[4,5]cyclopenta[1,2-c]pyran-6-yle [French] [ACD/IUPAC Name]
2,7-Octadienoic acid, 6-hydroxy-2,6-dimethyl-, (1aS,1bR,2R,5aR,6S,6aR)-2-(β-L-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a-hydroxy-1a-methyloxireno[4,5]cyclopenta[1,2-c]pyran-6-yl ester, (2E,6R) - [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 752.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 125.1±6.0 kJ/mol
Flash Point: 250.4±26.4 °C
Index of Refraction: 1.617
Molar Refractivity: 126.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -1.27
ACD/LogD (pH 5.5): -1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.20
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.20
Polar Surface Area: 188 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 71.4±5.0 dyne/cm
Molar Volume: 362.5±5.0 cm3

Click to predict properties on the Chemicalize site


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