ChemSpider 2D Image | (1S,4aS,5R,7S)-1-(beta-L-Allopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate | C25H32O13

(1S,4aS,5R,7S)-1-(β-L-Allopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate

  • Molecular FormulaC25H32O13
  • Average mass540.514 Da
  • Monoisotopic mass540.184265 Da
  • ChemSpider ID10145719

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1S,4aS,5R,7S)-1-(β-L-Allopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate [ACD/IUPAC Name]
(1S,4aS,5R,7S)-1-(β-L-Allopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl-(2E)-3-(4-hydroxy-3-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
(2E)-3-(4-Hydroxy-3-méthoxyphényl)acrylate de (1S,4aS,5R,7S)-1-(β-L-allopyranosyloxy)-4a,5-dihydroxy-7-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (1S,4aS,5R,7S)-1-(β-L-allopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methylcyclopenta[c]pyran-7-yl ester, (2E)- [ACD/Index Name]
8-O-Feruloylharpagide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 772.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.0±3.0 kJ/mol
Flash Point: 258.2±26.4 °C
Index of Refraction: 1.667
Molar Refractivity: 127.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -1.69
ACD/LogD (pH 5.5): -1.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.27
ACD/LogD (pH 7.4): -1.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.25
Polar Surface Area: 205 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 87.7±5.0 dyne/cm
Molar Volume: 343.2±5.0 cm3

Click to predict properties on the Chemicalize site


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