ChemSpider 2D Image | (1aR,1bS,2S,5aS,6R,6aS)-2-(beta-D-Glucopyranosyloxy)-5a-hydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E,6E)-8-hydroxy-2,6-dimethyl-2,6-octadienoate | C25H36O12

(1aR,1bS,2S,5aS,6R,6aS)-2-(β-D-Glucopyranosyloxy)-5a-hydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E,6E)-8-hydroxy-2,6-dimethyl-2,6-octadienoate

  • Molecular FormulaC25H36O12
  • Average mass528.546 Da
  • Monoisotopic mass528.220703 Da
  • ChemSpider ID128439559

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1aR,1bS,2S,5aS,6R,6aS)-2-(β-D-Glucopyranosyloxy)-5a-hydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E,6E)-8-hydroxy-2,6-dimethyl-2,6-octadienoate [ACD/IUPAC Name]
(1aR,1bS,2S,5aS,6R,6aS)-2-(β-D-Glucopyranosyloxy)-5a-hydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl-(2E,6E)-8-hydroxy-2,6-dimethyl-2,6-octadienoat [German] [ACD/IUPAC Name]
(2E,6E)-8-Hydroxy-2,6-diméthyl-2,6-octadiénoate de (1aR,1bS,2S,5aS,6R,6aS)-2-(β-D-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]
2,6-Octadienoic acid, 8-hydroxy-2,6-dimethyl-, (1aR,1bS,2S,5aS,6R,6aS)-2-(β-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a-hydroxy-1a-methyloxireno[4,5]cyclopenta[1,2-c]pyran-6-yl ester, (2E,6E) - [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4467271/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 762.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.6±6.0 kJ/mol
Flash Point: 253.9±26.4 °C
Index of Refraction: 1.622
Molar Refractivity: 126.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -1.20
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.71
ACD/LogD (pH 7.4): -1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.71
Polar Surface Area: 188 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 73.0±5.0 dyne/cm
Molar Volume: 359.9±5.0 cm3

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