ChemSpider 2D Image | 1-O-{[(1R,3aR,5aS,8aR)-1,7,7-Trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalen-4-yl]carbonyl}-beta-D-mannopyranuronic acid | C21H30O8

1-O-{[(1R,3aR,5aS,8aR)-1,7,7-Trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalen-4-yl]carbonyl}-β-D-mannopyranuronic acid

  • Molecular FormulaC21H30O8
  • Average mass410.458 Da
  • Monoisotopic mass410.194061 Da
  • ChemSpider ID78443056

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

1-O-{[(1R,3aR,5aS,8aR)-1,7,7-Trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalen-4-yl]carbonyl}-β-D-mannopyranuronic acid [ACD/IUPAC Name]
1-O-{[(1R,3aR,5aS,8aR)-1,7,7-Trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalen-4-yl]carbonyl}-β-D-mannopyranuronsäure [German] [ACD/IUPAC Name]
Acide 1-O-{[(1R,3aR,5aS,8aR)-1,7,7-triméthyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalén-4-yl]carbonyl}-β-D-mannopyranuronique [French] [ACD/IUPAC Name]
β-D-Mannopyranuronic acid, 1-O-[[(1R,3aR,5aS,8aR)-1,2,3,3a,5a,6,7,8-octahydro-1,7,7-trimethylcyclopenta[c]pentalen-4-yl]carbonyl]- [ACD/Index Name]
Deoxypentalenylglucuron

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

Density: 1.4±0.1 g/cm3
Boiling Point: 602.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.8±6.0 kJ/mol
Flash Point: 209.0±25.0 °C
Index of Refraction: 1.602
Molar Refractivity: 100.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.04
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 292.8±5.0 cm3

Click to predict properties on the Chemicalize site


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