ChemSpider 2D Image | (1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-Diacetoxy-7,8-dimethyl-5-[(2-methylbutanoyl)oxy]-7-(3-methylene-4-penten-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-10-yl isonicotinate | C35H45NO9

(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-Diacetoxy-7,8-dimethyl-5-[(2-methylbutanoyl)oxy]-7-(3-methylene-4-penten-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-10-yl isonicotinate

  • Molecular FormulaC35H45NO9
  • Average mass623.733 Da
  • Monoisotopic mass623.309448 Da
  • ChemSpider ID9356225

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-Diacetoxy-7,8-dimethyl-5-[(2-methylbutanoyl)oxy]-7-(3-methylen-4-penten-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-10-yl-isonicotinat [German] [ACD/IUPAC Name]
(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-Diacetoxy-7,8-dimethyl-5-[(2-methylbutanoyl)oxy]-7-(3-methylene-4-penten-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-10-yl isonicotinate [ACD/IUPAC Name]
4-Pyridinecarboxylic acid, (1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-bis(acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-7,8-dimethyl-7-(3-methylene-4-penten-1-yl)-5-(2-methyl-1-oxobutoxy)-1H-naphtho[1,8a-c]furan-10-y l ester [ACD/Index Name]
Isonicotinate de (1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacétoxy-7,8-diméthyl-5-[(2-méthylbutanoyl)oxy]-7-(3-méthylène-4-pentén-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphto[1,8a-c]furan-10-yle [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: 673.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 361.3±31.5 °C
Index of Refraction: 1.549
Molar Refractivity: 165.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 56333.01
ACD/KOC (pH 5.5): 87441.98
ACD/LogD (pH 7.4): 6.56
ACD/BCF (pH 7.4): 56539.54
ACD/KOC (pH 7.4): 87762.56
Polar Surface Area: 127 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 519.7±5.0 cm3

Click to predict properties on the Chemicalize site


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