ChemSpider 2D Image | (1aR,4R,7S,7aR,7bR)-1a-(3-Hydroxy-1-propen-2-yl)-7,7a-dimethyl-2-oxo-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxiren-4-yl 2,4,6-trimethyloctanoate | C26H40O5

(1aR,4R,7S,7aR,7bR)-1a-(3-Hydroxy-1-propen-2-yl)-7,7a-dimethyl-2-oxo-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxiren-4-yl 2,4,6-trimethyloctanoate

  • Molecular FormulaC26H40O5
  • Average mass432.593 Da
  • Monoisotopic mass432.287567 Da
  • ChemSpider ID26632745

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

(1aR,4R,7S,7aR,7bR)-1a-(3-Hydroxy-1-propen-2-yl)-7,7a-dimethyl-2-oxo-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxiren-4-yl 2,4,6-trimethyloctanoate [ACD/IUPAC Name]
(1aR,4R,7S,7aR,7bR)-1a-(3-Hydroxy-1-propen-2-yl)-7,7a-dimethyl-2-oxo-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxiren-4-yl-2,4,6-trimethyloctanoat [German] [ACD/IUPAC Name]
2,4,6-Triméthyloctanoate de (1aR,4R,7S,7aR,7bR)-1a-(3-hydroxy-1-propén-2-yl)-7,7a-diméthyl-2-oxo-1a,2,4,5,6,7,7a,7b-octahydronaphto[1,2-b]oxirén-4-yle [French] [ACD/IUPAC Name]
Octanoic acid, 2,4,6-trimethyl-, (1aR,4R,7S,7aR,7bR)-1a,2,4,5,6,7,7a,7b-octahydro-1a-[1-(hydroxymethyl)ethenyl]-7,7a-dimethyl-2-oxonaphth[1,2-b]oxiren-4-yl ester [ACD/Index Name]
rel-(1aR,4R,7S,7aR,7bR)-1a-(3-Hydroxy-1-propen-2-yl)-7,7a-dimethyl-2-oxo-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxiren-4-yl 2,4,6-trimethyloctanoate
Xylarenone C, (rel)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 536.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.5±6.0 kJ/mol
Flash Point: 170.4±23.6 °C
Index of Refraction: 1.524
Molar Refractivity: 120.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7168.76
ACD/KOC (pH 5.5): 20013.25
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7168.76
ACD/KOC (pH 7.4): 20013.25
Polar Surface Area: 76 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 41.5±5.0 dyne/cm
Molar Volume: 394.3±5.0 cm3

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