ChemSpider 2D Image | (3E)-4-[1-Hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl beta-D-glucopyranoside | C19H30O9

(3E)-4-[1-Hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl β-D-glucopyranoside

  • Molecular FormulaC19H30O9
  • Average mass402.436 Da
  • Monoisotopic mass402.188995 Da
  • ChemSpider ID22914022
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 8 defined stereocentres


More details:






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

(3E)-4-[1-Hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl β-D-glucopyranoside [ACD/IUPAC Name]
(3E)-4-[1-Hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 4-[(1E)-3-(β-D-glucopyranosyloxy)-1-buten-1-yl]-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl- [ACD/Index Name]
β-D-Glucopyranoside de (3E)-4-[1-hydroxy-6-(hydroxyméthyl)-2,6-diméthyl-4-oxo-2-cyclohexén-1-yl]-3-butén-2-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 638.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.0±6.0 kJ/mol
Flash Point: 222.9±25.0 °C
Index of Refraction: 1.598
Molar Refractivity: 98.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -2.14
ACD/LogD (pH 5.5): -1.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.70
ACD/LogD (pH 7.4): -1.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.70
Polar Surface Area: 157 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 69.7±5.0 dyne/cm
Molar Volume: 287.9±5.0 cm3

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