ChemSpider 2D Image | (1aR,2R,6R,6aR)-2-(beta-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate | C24H28O13

(1aR,2R,6R,6aR)-2-(β-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate

  • Molecular FormulaC24H28O13
  • Average mass524.471 Da
  • Monoisotopic mass524.153015 Da
  • ChemSpider ID10122976
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 11 defined stereocentres


More details:






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

(1aR,2R,6R,6aR)-2-(β-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate [ACD/IUPAC Name]
(1aR,2R,6R,6aR)-2-(β-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl-(2E)-3-(3,4-dihydroxyphenyl)acrylat [German] [ACD/IUPAC Name]
(2E)-3-(3,4-Dihydroxyphényl)acrylate de (1aR,2R,6R,6aR)-2-(β-D-glucopyranosyloxy)-1a-(hydroxyméthyl)-1a,1b,2,5a,6,6a-hexahydrooxiréno[4,5]cyclopenta[1,2-c]pyran-6-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (1aR,2R,6R,6aR)-2-(β-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-6-yl ester, (2E)- [ACD/Index Name]
(1aR,2R,6R,6aR)-2-(β-D-glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
10.1021/jm301398y
verminoside

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

Density: 1.7±0.1 g/cm3
Boiling Point: 820.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.0±3.0 kJ/mol
Flash Point: 279.9±27.8 °C
Index of Refraction: 1.712
Molar Refractivity: 121.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -2.80
ACD/LogD (pH 5.5): -2.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.48
ACD/LogD (pH 7.4): -2.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.45
Polar Surface Area: 208 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 101.1±5.0 dyne/cm
Molar Volume: 309.2±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement