ChemSpider 2D Image | (1S,3R,5R,6aS,7S,8S,9R,10S,10aR)-9-Butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-1,3,10-triyl triacetate | C31H46O9

(1S,3R,5R,6aS,7S,8S,9R,10S,10aR)-9-Butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-1,3,10-triyl triacetate

  • Molecular FormulaC31H46O9
  • Average mass562.692 Da
  • Monoisotopic mass562.314209 Da
  • ChemSpider ID8802102
  • 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,10S,10aR)-9-Butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-1,3,10-triyl triacetate [ACD/IUPAC Name]
(1S,3R,5R,6aS,7S,8S,9R,10S,10aR)-9-Butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-1,3,10-triyl-triacetat [German] [ACD/IUPAC Name]
1H-Naphtho[1,8a-c]furan-1,3,10-triol, 9-butoxy-3,5,6,6a,7,8,9,10-octahydro-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methyl-2,4-pentadien-1-yl]-, triacetate, (1S,3R,5R,6aS,7S,8S,9R,10S,10aR)- [ACD/Index Name]
Triacétate de (1S,3R,5R,6aS,7S,8S,9R,10S,10aR)-9-butoxy-5-méthoxy-7,8-diméthyl-7-[(2Z)-3-méthyl-2,4-pentadién-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphto[1,8a-c]furane-1,3,10-triyle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 606.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 250.5±31.5 °C
Index of Refraction: 1.519
Molar Refractivity: 149.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 10950.49
ACD/KOC (pH 5.5): 27102.90
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 10950.49
ACD/KOC (pH 7.4): 27102.90
Polar Surface Area: 107 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 492.0±5.0 cm3

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