ChemSpider 2D Image | Methyl (1S,4aS,7aS)-1-({6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-beta-D-glucopyranosyl}oxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate | C28H34O14

Methyl (1S,4aS,7aS)-1-({6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}oxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC28H34O14
  • Average mass594.561 Da
  • Monoisotopic mass594.194885 Da
  • ChemSpider ID24658126
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1S,4aS,7aS)-1-({6-O-[(2E)-3-(4-Hydroxy-3,5-diméthoxyphényl)-2-propenoyl]-β-D-glucopyranosyl}oxy)-7-(hydroxyméthyl)-1,4a,5,7a-tétrahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-1-[[6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS )- [ACD/Index Name]
Methyl (1S,4aS,7aS)-1-({6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}oxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aS,7aS)-1-({6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}oxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 824.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.7±3.0 kJ/mol
Flash Point: 269.3±27.8 °C
Index of Refraction: 1.632
Molar Refractivity: 141.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.75
ACD/KOC (pH 5.5): 89.58
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.73
ACD/KOC (pH 7.4): 89.19
Polar Surface Area: 200 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 74.7±5.0 dyne/cm
Molar Volume: 397.3±5.0 cm3

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