ChemSpider 2D Image | (2S)-4-[(1R)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-2-butanyl beta-L-glucopyranoside | C19H32O8

(2S)-4-[(1R)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-2-butanyl β-L-glucopyranoside

  • Molecular FormulaC19H32O8
  • Average mass388.453 Da
  • Monoisotopic mass388.209717 Da
  • ChemSpider ID113600540
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(2S)-4-[(1R)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-2-butanyl β-L-glucopyranoside [ACD/IUPAC Name]
(2S)-4-[(1R)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-2-butanyl-β-L-glucopyranosid [German] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 4-[(3S)-3-(β-L-glucopyranosyloxy)butyl]-4-hydroxy-3,5,5-trimethyl-, (4R)- [ACD/Index Name]
β-L-Glucopyranoside de (2S)-4-[(1R)-1-hydroxy-2,6,6-triméthyl-4-oxo-2-cyclohexén-1-yl]-2-butanyle [French] [ACD/IUPAC 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: 587.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.7±6.0 kJ/mol
Flash Point: 203.5±23.6 °C
Index of Refraction: 1.565
Molar Refractivity: 96.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.06
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.09
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.09
Polar Surface Area: 137 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 297.3±5.0 cm3

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