ChemSpider 2D Image | (1S,4aR,5S,7aS)-5-({6-Deoxy-4-O-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl beta-D-glucopyranoside | C32H42O16

(1S,4aR,5S,7aS)-5-({6-Deoxy-4-O-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-α-L-mannopyranosyl}oxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl β-D-glucopyranoside

  • Molecular FormulaC32H42O16
  • Average mass682.666 Da
  • Monoisotopic mass682.247314 Da
  • ChemSpider ID9379765

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1S,4aR,5S,7aS)-5-({6-Deoxy-4-O-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-α-L-mannopyranosyl}oxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl β-D-glucopyranoside [ACD/IUPAC Name]
(1S,4aR,5S,7aS)-5-({6-Desoxy-4-O-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-α-L-mannopyranosyl}oxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de (1S,4aR,5S,7aS)-5-({6-désoxy-4-O-[(2E)-3-(3,4-diméthoxyphényl)-2-propenoyl]-α-L-mannopyranosyl}oxy)-7-(hydroxyméthyl)-1,4a,5,7a-tétrahydrocyclopenta[c]pyran-1-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1S,4aR,5S,7aS)-5-[[6-deoxy-4-O-[(2E)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-α-L-mannopyranosyl]oxy]-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 917.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.8±3.0 kJ/mol
Flash Point: 290.5±27.8 °C
Index of Refraction: 1.643
Molar Refractivity: 163.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.34
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.34
Polar Surface Area: 233 Å2
Polarizability: 64.6±0.5 10-24cm3
Surface Tension: 78.7±5.0 dyne/cm
Molar Volume: 450.5±5.0 cm3

Click to predict properties on the Chemicalize site


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