ChemSpider 2D Image | (1S,4aS,5R,7S,7aS)-1-(beta-D-Glucopyranosyloxy)-7-hydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid | C26H32O14

(1S,4aS,5R,7S,7aS)-1-(β-D-Glucopyranosyloxy)-7-hydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

  • Molecular FormulaC26H32O14
  • Average mass568.524 Da
  • Monoisotopic mass568.179199 Da
  • ChemSpider ID24686931

  • Double-bond stereo - Double-bond stereo

    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)-1-(β-D-Glucopyranosyloxy)-7-hydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonsäure [German] [ACD/IUPAC Name]
(1S,4aS,5R,7S,7aS)-1-(β-D-Glucopyranosyloxy)-7-hydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid [ACD/IUPAC Name]
Acide (1S,4aS,5R,7S,7aS)-1-(β-D-glucopyranosyloxy)-7-hydroxy-5-{[(2E)-3-(4-hydroxy-3-méthoxyphényl)-2-propenoyl]oxy}-7-méthyl-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-hydroxy-5-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-7-methyl-, (1S,4aS,5R,7S,7aS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL446642/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 815.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.2±3.0 kJ/mol
Flash Point: 270.4±27.8 °C
Index of Refraction: 1.665
Molar Refractivity: 132.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -1.03
ACD/LogD (pH 5.5): -2.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 222 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 88.9±5.0 dyne/cm
Molar Volume: 356.1±5.0 cm3

Click to predict properties on the Chemicalize site


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