ChemSpider 2D Image | (1S,4aS,7R,7aS)-1-(β-D-Glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-6-oxocyclopenta[c]pyran-4-carboxylic acid | C16H22O10

(1S,4aS,7R,7aS)-1-(β-D-Glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-6-oxocyclopenta[c]pyran-4-carboxylic acid

  • Molecular FormulaC16H22O10
  • Average mass374.340 Da
  • Monoisotopic mass374.121307 Da
  • ChemSpider ID29814590

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,4aS,7R,7aS)-1-(β-D-Glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-6-oxocyclopenta[c]pyran-4-carboxylic acid
(1S,4aS,7R,7aS)-1-(β-D-Glucopyranosyloxy)-7-methyl-6-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonsäure [German] [ACD/IUPAC Name]
(1S,4aS,7R,7aS)-1-(β-D-Glucopyranosyloxy)-7-methyl-6-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid [ACD/IUPAC Name]
170382-11-3 [RN]
Acide (1S,4aS,7R,7aS)-1-(β-D-glucopyranosyloxy)-7-méthyl-6-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4-carboxylique [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-6-oxo-, (1S,4aS,7R,7aS)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 650.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±6.0 kJ/mol
Flash Point: 238.1±25.0 °C
Index of Refraction: 1.624
Molar Refractivity: 82.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -2.44
ACD/LogD (pH 5.5): -3.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 82.2±5.0 dyne/cm
Molar Volume: 233.9±5.0 cm3

Click to predict properties on the Chemicalize site


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