ChemSpider 2D Image | (4S)-4-[(β-D-Glucopyranosyloxy)methyl]-3,5,5-trimethyl-2-cyclohexen-1-one | C16H26O7

(4S)-4-[(β-D-Glucopyranosyloxy)methyl]-3,5,5-trimethyl-2-cyclohexen-1-one

  • Molecular FormulaC16H26O7
  • Average mass330.373 Da
  • Monoisotopic mass330.167847 Da
  • ChemSpider ID103884088

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4S)-4-[(β-D-Glucopyranosyloxy)methyl]-3,5,5-trimethyl-2-cyclohexen-1-one
[(1S)-2,6,6-Trimethyl-4-oxo-2-cyclohexen-1-yl]methyl β-D-glucopyranoside [ACD/IUPAC Name]
[(1S)-2,6,6-Trimethyl-4-oxo-2-cyclohexen-1-yl]methyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
189148-81-0 [RN]
2-Cyclohexen-1-one, 4-[(β-D-glucopyranosyloxy)methyl]-3,5,5-trimethyl-, (4S)- [ACD/Index Name]
β-D-Glucopyranoside de [(1S)-2,6,6-triméthyl-4-oxo-2-cyclohexén-1-yl]méthyle [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: 526.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.2±6.0 kJ/mol
Flash Point: 189.7±23.6 °C
Index of Refraction: 1.561
Molar Refractivity: 81.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.96
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.58
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.58
Polar Surface Area: 116 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 251.0±5.0 cm3

Click to predict properties on the Chemicalize site


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