ChemSpider 2D Image | (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-Acetoxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-3,9-diyl dibutanoate | C31H46O9

(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-Acetoxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-3,9-diyl dibutanoate

  • Molecular FormulaC31H46O9
  • Average mass562.692 Da
  • Monoisotopic mass562.314209 Da
  • ChemSpider ID58859640

  • 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

(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-Acetoxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-3,9-diyl dibutanoate [ACD/IUPAC Name]
(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-Acetoxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-3,9-diyl-dibutanoat [German] [ACD/IUPAC Name]
Butanoic acid, (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-(acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-1H-naphtho[1,8a-c]furan-3,9-diyl ester [ACD/Index Name]
Dibutanoate de (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acétoxy-10-hydroxy-5-méthoxy-7,8-diméthyl-7-[(2E)-3-méthyl-2,4-pentadién-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphto[1,8a-c]furane-3,9-diyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 623.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.9±6.0 kJ/mol
Flash Point: 189.5±25.0 °C
Index of Refraction: 1.529
Molar Refractivity: 149.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4744.69
ACD/KOC (pH 5.5): 14894.38
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4744.67
ACD/KOC (pH 7.4): 14894.33
Polar Surface Area: 118 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 483.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement