ChemSpider 2D Image | (1R,3S,6R)-1,5,5-Trimethyl-6-[(3R)-3-{[2,3,4,6-tetrakis-O-(2,2-dimethylpropanoyl)-beta-D-glucopyranosyl]oxy}-1-butyn-1-yl]-7-oxabicyclo[4.1.0]hept-3-yl acetate | C41H64O13

(1R,3S,6R)-1,5,5-Trimethyl-6-[(3R)-3-{[2,3,4,6-tetrakis-O-(2,2-dimethylpropanoyl)-β-D-glucopyranosyl]oxy}-1-butyn-1-yl]-7-oxabicyclo[4.1.0]hept-3-yl acetate

  • Molecular FormulaC41H64O13
  • Average mass764.939 Da
  • Monoisotopic mass764.434692 Da
  • ChemSpider ID9226144

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,3S,6R)-1,5,5-Trimethyl-6-[(3R)-3-{[2,3,4,6-tetrakis-O-(2,2-dimethylpropanoyl)-β-D-glucopyranosyl]oxy}-1-butin-1-yl]-7-oxabicyclo[4.1.0]hept-3-yl-acetat [German] [ACD/IUPAC Name]
(1R,3S,6R)-1,5,5-Trimethyl-6-[(3R)-3-{[2,3,4,6-tetrakis-O-(2,2-dimethylpropanoyl)-β-D-glucopyranosyl]oxy}-1-butyn-1-yl]-7-oxabicyclo[4.1.0]hept-3-yl acetate [ACD/IUPAC Name]
Acétate de (1R,3S,6R)-1,5,5-triméthyl-6-[(3R)-3-{[2,3,4,6-tétrakis-O-(2,2-diméthylpropanoyl)-β-D-glucopyranosyl]oxy}-1-butyn-1-yl]-7-oxabicyclo[4.1.0]hept-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1R)-3-[(1R,4S,6R)-4-(acetyloxy)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-1-methyl-2-propyn-1-yl, tetrakis(2,2-dimethylpropanoate) [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 703.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 277.0±32.9 °C
Index of Refraction: 1.511
Molar Refractivity: 198.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 8.60
ACD/LogD (pH 5.5): 8.02
ACD/BCF (pH 5.5): 739233.38
ACD/KOC (pH 5.5): 552641.56
ACD/LogD (pH 7.4): 8.02
ACD/BCF (pH 7.4): 739233.38
ACD/KOC (pH 7.4): 552641.56
Polar Surface Area: 162 Å2
Polarizability: 78.6±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 661.1±5.0 cm3

Click to predict properties on the Chemicalize site


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