ChemSpider 2D Image | Methyl (1S,4aS,5R,7S,7aS)-5,7-diacetoxy-1-[(6-O-formyl-beta-D-glucopyranosyl)oxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate | C22H30O14

Methyl (1S,4aS,5R,7S,7aS)-5,7-diacetoxy-1-[(6-O-formyl-β-D-glucopyranosyl)oxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC22H30O14
  • Average mass518.465 Da
  • Monoisotopic mass518.163574 Da
  • ChemSpider ID58990863

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,4aS,5R,7S,7aS)-5,7-Diacétoxy-1-[(6-O-formyl-β-D-glucopyranosyl)oxy]-7-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 5,7-bis(acetyloxy)-1-[(6-O-formyl-β-D-glucopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S,4aS,5R,7S,7aS)- [ACD/Index Name]
Methyl (1S,4aS,5R,7S,7aS)-5,7-diacetoxy-1-[(6-O-formyl-β-D-glucopyranosyl)oxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aS,5R,7S,7aS)-5,7-diacetoxy-1-[(6-O-formyl-β-D-glucopyranosyl)oxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 641.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.4±6.0 kJ/mol
Flash Point: 213.4±25.0 °C
Index of Refraction: 1.561
Molar Refractivity: 114.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.42
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.42
Polar Surface Area: 194 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 354.3±5.0 cm3

Click to predict properties on the Chemicalize site


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