ChemSpider 2D Image | (1S,2S,4S,5R)-5-Hydroxy-2,6,6-trimethyl-1-[(1E)-3-oxo-1-buten-1-yl]-7-oxabicyclo[2.2.1]hept-2-yl beta-D-glucopyranoside | C19H30O9

(1S,2S,4S,5R)-5-Hydroxy-2,6,6-trimethyl-1-[(1E)-3-oxo-1-buten-1-yl]-7-oxabicyclo[2.2.1]hept-2-yl β-D-glucopyranoside

  • Molecular FormulaC19H30O9
  • Average mass402.436 Da
  • Monoisotopic mass402.188995 Da
  • ChemSpider ID59001252

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2S,4S,5R)-5-Hydroxy-2,6,6-trimethyl-1-[(1E)-3-oxo-1-buten-1-yl]-7-oxabicyclo[2.2.1]hept-2-yl β-D-glucopyranoside [ACD/IUPAC Name]
(1S,2S,4S,5R)-5-Hydroxy-2,6,6-trimethyl-1-[(1E)-3-oxo-1-buten-1-yl]-7-oxabicyclo[2.2.1]hept-2-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
3-Buten-2-one, 4-[(1S,3R,4S,6S)-6-(β-D-glucopyranosyloxy)-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]hept-1-yl]-, (3E)- [ACD/Index Name]
β-D-Glucopyranoside de (1S,2S,4S,5R)-5-hydroxy-2,6,6-triméthyl-1-[(1E)-3-oxo-1-butén-1-yl]-7-oxabicyclo[2.2.1]hept-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: 604.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.1±6.0 kJ/mol
Flash Point: 211.3±25.0 °C
Index of Refraction: 1.592
Molar Refractivity: 96.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -2.07
ACD/LogD (pH 5.5): -1.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.21
ACD/LogD (pH 7.4): -1.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.21
Polar Surface Area: 146 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 285.7±5.0 cm3

Click to predict properties on the Chemicalize site


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