ChemSpider 2D Image | 1-O-{(2E,4E)-2-Methyl-5-[(1R,7S,8R,9R)-4,8,9-trimethyl-11-oxo-7-(2-oxopropyl)-10-oxatricyclo[6.3.2.0~1,7~]tridec-3-en-9-yl]-2,4-pentadienoyl}-beta-D-glucopyranose | C30H42O10

1-O-{(2E,4E)-2-Methyl-5-[(1R,7S,8R,9R)-4,8,9-trimethyl-11-oxo-7-(2-oxopropyl)-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2,4-pentadienoyl}-β-D-glucopyranose

  • Molecular FormulaC30H42O10
  • Average mass562.648 Da
  • Monoisotopic mass562.277771 Da
  • ChemSpider ID38236366

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

1-O-{(2E,4E)-2-Methyl-5-[(1R,7S,8R,9R)-4,8,9-trimethyl-11-oxo-7-(2-oxopropyl)-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2,4-pentadienoyl}-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-{(2E,4E)-2-Methyl-5-[(1R,7S,8R,9R)-4,8,9-trimethyl-11-oxo-7-(2-oxopropyl)-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2,4-pentadienoyl}-β-D-glucopyranose [ACD/IUPAC Name]
1-O-{(2E,4E)-2-Méthyl-5-[(1R,7S,8R,9R)-4,8,9-triméthyl-11-oxo-7-(2-oxopropyl)-10-oxatricyclo[6.3.2.01,7]tridéc-3-én-9-yl]-2,4-pentadienoyl}-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[(2E,4E)-5-[(3R,4R,4aS,9aR)-3,4,4a,5,6,9-hexahydro-3,4,7-trimethyl-1-oxo-4a-(2-oxopropyl)-1H-4,9a-ethanocyclohepta[c]pyran-3-yl]-2-methyl-1-oxo-2,4-pentadien-1-yl]- [ACD/Index Name]
[98891-44-2] [RN]
98891-44-2 [RN]
MFCD21363098
Pseudolaric acid A β-D-glucoside
Pseudolaric acid A-O-β-D-glucopyranoside

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

Density: 1.3±0.1 g/cm3
Boiling Point: 739.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.2±6.0 kJ/mol
Flash Point: 236.6±26.4 °C
Index of Refraction: 1.590
Molar Refractivity: 143.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.40
ACD/KOC (pH 5.5): 542.60
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.40
ACD/KOC (pH 7.4): 542.59
Polar Surface Area: 160 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 425.8±5.0 cm3

Click to predict properties on the Chemicalize site


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