ChemSpider 2D Image | (1S,4aR,5S,7aS)-5-Hydroxy-7-({[(methylsulfanyl)carbonyl]oxy}methyl)-1-(alpha-L-talopyranosyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid | C18H24O12S

(1S,4aR,5S,7aS)-5-Hydroxy-7-({[(methylsulfanyl)carbonyl]oxy}methyl)-1-(α-L-talopyranosyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

  • Molecular FormulaC18H24O12S
  • Average mass464.441 Da
  • Monoisotopic mass464.098846 Da
  • ChemSpider ID23327618
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1S,4aR,5S,7aS)-5-Hydroxy-7-({[(methylsulfanyl)carbonyl]oxy}methyl)-1-(α-L-talopyranosyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonsäure [German] [ACD/IUPAC Name]
(1S,4aR,5S,7aS)-5-Hydroxy-7-({[(methylsulfanyl)carbonyl]oxy}methyl)-1-(α-L-talopyranosyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid [ACD/IUPAC Name]
Acide (1S,4aR,5S,7aS)-5-hydroxy-7-({[(méthylsulfanyl)carbonyl]oxy}méthyl)-1-(α-L-talopyranosyloxy)-1,4a,5,7a-tétrahydrocyclopenta[c]pyrane-4-carboxylique [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-5-hydroxy-7-[[[(methylthio)carbonyl]oxy]methyl]-1-(α-L-talopyranosyloxy)-, (1S,4aR,5S,7aS)- [ACD/Index Name]
18842-98-3 [RN]
paederosidic acid
Paederosidic-acid

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

Density: 1.7±0.1 g/cm3
Boiling Point: 748.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.4±6.0 kJ/mol
Flash Point: 406.2±35.7 °C
Index of Refraction: 1.666
Molar Refractivity: 102.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -1.48
ACD/LogD (pH 5.5): -2.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 218 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 92.8±5.0 dyne/cm
Molar Volume: 276.5±5.0 cm3

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