ChemSpider 2D Image | (1S,4aS,7S,7aR)-4'-[(1S)-1-Hydroxyethyl]-1-(alpha-D-mannopyranosyloxy)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid | C20H24O12

(1S,4aS,7S,7aR)-4'-[(1S)-1-Hydroxyethyl]-1-(α-D-mannopyranosyloxy)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid

  • Molecular FormulaC20H24O12
  • Average mass456.397 Da
  • Monoisotopic mass456.126770 Da
  • ChemSpider ID113611912

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,4aS,7S,7aR)-4'-[(1S)-1-Hydroxyethyl]-1-(α-D-mannopyranosyloxy)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid [ACD/IUPAC Name]
Spiro[cyclopenta[c]pyran-7(1H),2'(5'H)-furan]-4-carboxylic acid, 4a,7a-dihydro-4'-[(1S)-1-hydroxyethyl]-1-(α-D-mannopyranosyloxy)-5'-oxo-, (1S,4aS,7S,7aR)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 815.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 134.9±6.0 kJ/mol
Flash Point: 287.9±27.8 °C
Index of Refraction: 1.680
Molar Refractivity: 102.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -4.00
ACD/LogD (pH 5.5): -4.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 192 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 94.0±5.0 dyne/cm
Molar Volume: 269.9±5.0 cm3

Click to predict properties on the Chemicalize site


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