ChemSpider 2D Image | Butyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxy-2-propanyl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,5a,6,7,8,9,9a,10-octahydro-1H-furo[3,4-b]xanthen-9-yl]propanoate | C29H42O7

Butyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxy-2-propanyl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,5a,6,7,8,9,9a,10-octahydro-1H-furo[3,4-b]xanthen-9-yl]propanoate

  • Molecular FormulaC29H42O7
  • Average mass502.640 Da
  • Monoisotopic mass502.293060 Da
  • ChemSpider ID32674948
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1H-Furo[3,4-b]xanthene-9-propanoic acid, 3,5a,6,7,8,9,9a,10-octahydro-8-(1-hydroxy-1-methylethyl)-11-methoxy-4,5a,9-trimethyl-1-oxo-, butyl ester, (5aS,8R,9S,9aR)- [ACD/Index Name]
3-[(5aS,8R,9S,9aR)-8-(2-Hydroxy-2-propanyl)-11-méthoxy-4,5a,9-triméthyl-1-oxo-3,5a,6,7,8,9,9a,10-octahydro-1H-furo[3,4-b]xanthén-9-yl]propanoate de butyle [French] [ACD/IUPAC Name]
Butyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxy-2-propanyl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,5a,6,7,8,9,9a,10-octahydro-1H-furo[3,4-b]xanthen-9-yl]propanoate [ACD/IUPAC Name]
Butyl-3-[(5aS,8R,9S,9aR)-8-(2-hydroxy-2-propanyl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,5a,6,7,8,9,9a,10-octahydro-1H-furo[3,4-b]xanthen-9-yl]propanoat [German] [ACD/IUPAC Name]
austalide P acid butyl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 643.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 205.6±25.0 °C
Index of Refraction: 1.530
Molar Refractivity: 135.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 18960.64
ACD/KOC (pH 5.5): 40148.93
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 18960.64
ACD/KOC (pH 7.4): 40148.93
Polar Surface Area: 91 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 440.2±3.0 cm3

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