ChemSpider 2D Image | (1S,3S,4R,4aS,8R,8aR)-4-(beta-D-Glucopyranosyloxy)-8-hydroxy-3-isopropyl-5,8a-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl (2E)-3-(4-hydroxyphenyl)acrylate | C30H42O10

(1S,3S,4R,4aS,8R,8aR)-4-(β-D-Glucopyranosyloxy)-8-hydroxy-3-isopropyl-5,8a-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl (2E)-3-(4-hydroxyphenyl)acrylate

  • Molecular FormulaC30H42O10
  • Average mass562.648 Da
  • Monoisotopic mass562.277771 Da
  • ChemSpider ID28502694

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,3S,4R,4aS,8R,8aR)-4-(β-D-Glucopyranosyloxy)-8-hydroxy-3-isopropyl-5,8a-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl (2E)-3-(4-hydroxyphenyl)acrylate [ACD/IUPAC Name]
(1S,3S,4R,4aS,8R,8aR)-4-(β-D-Glucopyranosyloxy)-8-hydroxy-3-isopropyl-5,8a-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalinyl-(2E)-3-(4-hydroxyphenyl)acrylat [German] [ACD/IUPAC Name]
(2E)-3-(4-Hydroxyphényl)acrylate de (1S,3S,4R,4aS,8R,8aR)-4-(β-D-glucopyranosyloxy)-8-hydroxy-3-isopropyl-5,8a-diméthyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphtalényle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-hydroxyphenyl)-, (1S,3S,4R,4aS,8R,8aR)-4-(β-D-glucopyranosyloxy)-1,2,3,4,4a,7,8,8a-octahydro-8-hydroxy-5,8a-dimethyl-3-(1-methylethyl)-1-naphthalenyl ester, (2E)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 738.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.0±3.0 kJ/mol
Flash Point: 236.0±26.4 °C
Index of Refraction: 1.617
Molar Refractivity: 145.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.70
ACD/KOC (pH 5.5): 458.74
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.51
ACD/KOC (pH 7.4): 456.38
Polar Surface Area: 166 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 416.2±5.0 cm3

Click to predict properties on the Chemicalize site


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