ChemSpider 2D Image | (2S)-6-Methyl-2-[(1S,4R,4aS)-4-methyl-7-methylene-1,2,3,4,4a,5,6,7-octahydro-1-naphthalenyl]-4-oxo-5-hepten-3-yl acetate | C22H32O3

(2S)-6-Methyl-2-[(1S,4R,4aS)-4-methyl-7-methylene-1,2,3,4,4a,5,6,7-octahydro-1-naphthalenyl]-4-oxo-5-hepten-3-yl acetate

  • Molecular FormulaC22H32O3
  • Average mass344.488 Da
  • Monoisotopic mass344.235138 Da
  • ChemSpider ID24686304

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2S)-6-Methyl-2-[(1S,4R,4aS)-4-methyl-7-methylen-1,2,3,4,4a,5,6,7-octahydro-1-naphthalinyl]-4-oxo-5-hepten-3-yl-acetat [German] [ACD/IUPAC Name]
(2S)-6-Methyl-2-[(1S,4R,4aS)-4-methyl-7-methylene-1,2,3,4,4a,5,6,7-octahydro-1-naphthalenyl]-4-oxo-5-hepten-3-yl acetate [ACD/IUPAC Name]
2-Hepten-4-one, 5-(acetyloxy)-2-methyl-6-[(1S,4R,4aS)-1,2,3,4,4a,5,6,7-octahydro-4-methyl-7-methylene-1-naphthalenyl]-, (6S)- [ACD/Index Name]
Acétate de (2S)-6-méthyl-2-[(1S,4R,4aS)-4-méthyl-7-méthylène-1,2,3,4,4a,5,6,7-octahydro-1-naphtalényl]-4-oxo-5-heptén-3-yle [French] [ACD/IUPAC Name]
SINULODURIN B

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

Density: 1.0±0.1 g/cm3
Boiling Point: 454.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 194.9±24.0 °C
Index of Refraction: 1.509
Molar Refractivity: 100.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22403.36
ACD/KOC (pH 5.5): 45241.81
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22403.36
ACD/KOC (pH 7.4): 45241.81
Polar Surface Area: 43 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 36.1±5.0 dyne/cm
Molar Volume: 336.9±5.0 cm3

Click to predict properties on the Chemicalize site


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