ChemSpider 2D Image | Allyl 1-O-[(2E,5R)-5-{[(allyloxy)carbonyl]oxy}-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-1-naphthalenyl}-2-heptenoyl]-D-glucopyranuronate | C38H54O13

Allyl 1-O-[(2E,5R)-5-{[(allyloxy)carbonyl]oxy}-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-1-naphthalenyl}-2-heptenoyl]-D-glucopyranuronate

  • Molecular FormulaC38H54O13
  • Average mass718.828 Da
  • Monoisotopic mass718.356445 Da
  • ChemSpider ID107441794

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres

More details:

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

1-O-[(2E,5R)-5-{[(Allyloxy)carbonyl]oxy}-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-diméthylbutanoyl)oxy]-2,6-diméthyl-1,2,6,7,8,8a-hexahydro-1-naphtalényl}-2-heptenoyl]-D-glucopyranuronate d'allyle [French] [ACD/IUPAC Name]
Allyl 1-O-[(2E,5R)-5-{[(allyloxy)carbonyl]oxy}-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-1-naphthalenyl}-2-heptenoyl]-D-glucopyranuronate [ACD/IUPAC Name]
Allyl-1-O-[(2E,5R)-5-{[(allyloxy)carbonyl]oxy}-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-1-naphthalinyl}-2-heptenoyl]-D-glucopyranuronat [German] [ACD/IUPAC Name]
D-Glucopyranuronic acid, 1-O-[(2E,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-2,6-dimethyl-1-naphthalenyl]-1-oxo-5-[[(2-propen-1-yloxy)carbonyl]oxy]-2-hepten-1-yl]-, 2 -propen-1-yl ester [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: 772.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.2±6.0 kJ/mol
Flash Point: 227.0±26.4 °C
Index of Refraction: 1.551
Molar Refractivity: 186.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 8.86
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9819.77
ACD/KOC (pH 5.5): 25068.95
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9819.48
ACD/KOC (pH 7.4): 25068.20
Polar Surface Area: 184 Å2
Polarizability: 73.8±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 583.2±5.0 cm3

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