ChemSpider 2D Image | (+)-abscisic acid beta-D-glucopyranosyl ester | C21H30O9

(+)-abscisic acid β-D-glucopyranosyl ester

  • Molecular FormulaC21H30O9
  • Average mass426.457 Da
  • Monoisotopic mass426.188995 Da
  • ChemSpider ID26333237

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(+)-abscisic acid β-D-glucopyranosyl ester
1-O-{(2Z,4E)-5-[(1S)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoyl}-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-{(2Z,4E)-5-[(1S)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoyl}-β-D-glucopyranose [ACD/IUPAC Name]
1-O-{(2Z,4E)-5-[(1S)-1-Hydroxy-2,6,6-triméthyl-4-oxo-2-cyclohexén-1-yl]-3-méthyl-2,4-pentadienoyl}-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-1-oxo-2,4-pentadien-1-yl]- [ACD/Index Name]
&β
&β;-D-glucopyranosyl abscisate
(+)-(S)-ABA-β-GE
(+)-A-ABA glucose ester
(+)-ABA glucose ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 640.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.3±6.0 kJ/mol
Flash Point: 219.7±25.0 °C
Index of Refraction: 1.593
Molar Refractivity: 105.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.84
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.84
Polar Surface Area: 154 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 312.3±5.0 cm3

Click to predict properties on the Chemicalize site


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