ChemSpider 2D Image | (1R,2R,4S,4aS,5S,8aS)-5-Hydroxy-4-[(3E)-4-(4-hydroxyphenyl)-2-oxo-3-buten-1-yl]-2-(2-hydroxy-2-propanyl)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydro-1-naphthalenyl beta-D-glucopyranoside | C31H44O10

(1R,2R,4S,4aS,5S,8aS)-5-Hydroxy-4-[(3E)-4-(4-hydroxyphenyl)-2-oxo-3-buten-1-yl]-2-(2-hydroxy-2-propanyl)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydro-1-naphthalenyl β-D-glucopyranoside

  • Molecular FormulaC31H44O10
  • Average mass576.675 Da
  • Monoisotopic mass576.293457 Da
  • ChemSpider ID28502492

  • 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

(1R,2R,4S,4aS,5S,8aS)-5-Hydroxy-4-[(3E)-4-(4-hydroxyphenyl)-2-oxo-3-buten-1-yl]-2-(2-hydroxy-2-propanyl)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydro-1-naphthalenyl β-D-glucopyranoside [ACD/IUPAC Name]
(1R,2R,4S,4aS,5S,8aS)-5-Hydroxy-4-[(3E)-4-(4-hydroxyphenyl)-2-oxo-3-buten-1-yl]-2-(2-hydroxy-2-propanyl)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydro-1-naphthalinyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
3-Buten-2-one, 1-[(1S,3R,4R,4aS,8S,8aS)-4-(β-D-glucopyranosyloxy)-1,2,3,4,4a,7,8,8a-octahydro-8-hydroxy-3-(1-hydroxy-1-methylethyl)-5,8a-dimethyl-1-naphthalenyl]-4-(4-hydroxyphenyl)-, (3E)- [ACD/Index Name]
β-D-Glucopyranoside de (1R,2R,4S,4aS,5S,8aS)-5-hydroxy-4-[(3E)-4-(4-hydroxyphényl)-2-oxo-3-butén-1-yl]-2-(2-hydroxy-2-propanyl)-4a,8-diméthyl-1,2,3,4,4a,5,6,8a-octahydro-1-naphtalényle [French] [ACD/IUPAC 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: 789.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.4±3.0 kJ/mol
Flash Point: 251.9±26.4 °C
Index of Refraction: 1.627
Molar Refractivity: 150.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.51
ACD/KOC (pH 5.5): 102.31
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.49
ACD/KOC (pH 7.4): 101.80
Polar Surface Area: 177 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 69.8±5.0 dyne/cm
Molar Volume: 423.3±5.0 cm3

Click to predict properties on the Chemicalize site


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