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,6S)-6-hydroxy-2,6-dimethyl-2,7-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,6S)-6-hydroxy-2,6-dimethyl-2,7-octadienoate

  • Molecular FormulaC25H36O12
  • Average mass528.546 Da
  • Monoisotopic mass528.220703 Da
  • ChemSpider ID22943455

  • 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

(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,6S)-6-hydroxy-2,6-dimethyl-2,7-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,6S)-6-hydroxy-2,6-dimethyl-2,7-octadienoat [German] [ACD/IUPAC Name]
(2E,6S)-6-Hydroxy-2,6-diméthyl-2,7-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]
2,7-Octadienoic acid, 6-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,6S) - [ACD/Index Name]
[(1aR,1bS,2S,5aS,6R,6aS)-5a-hydroxy-1a-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1b,2,6,6a-tetrahydrooxireno[1,2]cyclopenta[4,5-b]pyran-6-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
[(1S,2R,4S,5R,6S,10S)-6-hydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
110906-83-7 [RN]
BRD-K33010381-001-01-2
Kickxioside

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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