ChemSpider 2D Image | agallochaol L | C29H36O6

agallochaol L

  • Molecular FormulaC29H36O6
  • Average mass480.592 Da
  • Monoisotopic mass480.251190 Da
  • ChemSpider ID27022584

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-[(1S,4R,5R,6S,9R)-10-({[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}methyl)-4-isopropenyl-5-methyltricyclo[7.2.1.01,6]dodec-10-en-5-yl]propanoic acid [ACD/IUPAC Name]
3-[(1S,4R,5R,6S,9R)-10-({[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}methyl)-4-isopropenyl-5-methyltricyclo[7.2.1.01,6]dodec-10-en-5-yl]propansäure [German] [ACD/IUPAC Name]
4a,7-Methano-4aH-benzocycloheptene-1-propanoic acid, 6-[[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]methyl]-1,2,3,4,7,8,9,9a-octahydro-1-methyl-2-(1-methylethenyl)-, (1R,2R,4aS,7R,9aS)- [ACD/Index Name]
Acide 3-[(1S,4R,5R,6S,9R)-10-({[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}méthyl)-4-isopropényl-5-méthyltricyclo[7.2.1.01,6]dodéc-10-én-5-yl]propanoïque [French] [ACD/IUPAC Name]
agallochaol L

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

Density: 1.3±0.1 g/cm3
Boiling Point: 661.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 215.9±25.0 °C
Index of Refraction: 1.609
Molar Refractivity: 132.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 4771.17
ACD/KOC (pH 5.5): 8709.80
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 74.67
ACD/KOC (pH 7.4): 136.31
Polar Surface Area: 104 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 383.5±5.0 cm3

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