ChemSpider 2D Image | (1S,4aS,5S,7aS)-7-(Acetoxymethyl)-1-(beta-L-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid | C18H24O12

(1S,4aS,5S,7aS)-7-(Acetoxymethyl)-1-(β-L-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

  • Molecular FormulaC18H24O12
  • Average mass432.376 Da
  • Monoisotopic mass432.126770 Da
  • ChemSpider ID23283180

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,4aS,5S,7aS)-7-(Acetoxymethyl)-1-(β-L-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonsäure [German] [ACD/IUPAC Name]
(1S,4aS,5S,7aS)-7-(Acetoxymethyl)-1-(β-L-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid [ACD/IUPAC Name]
(1S,4aS,5S,7aS)-7-[(acetyloxy)methyl]-1-(β-L-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
Acide (1S,4aS,5S,7aS)-7-(acétoxyméthyl)-1-(β-L-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tétrahydrocyclopenta[c]pyrane-4-carboxylique [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 7-[(acetyloxy)methyl]-1-(β-L-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-, (1S,4aS,5S,7aS)- [ACD/Index Name]
asperulosidic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL389958/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 715.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.5±6.0 kJ/mol
Flash Point: 254.7±26.4 °C
Index of Refraction: 1.642
Molar Refractivity: 94.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -2.24
ACD/LogD (pH 5.5): -3.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 192 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 88.5±5.0 dyne/cm
Molar Volume: 262.7±5.0 cm3

Click to predict properties on the Chemicalize site


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