ChemSpider 2D Image | (1R,4S,4aS)-6-[(2S)-1-Hydroxy-2-propanyl]-4,4a-dimethyl-7-oxo-1,2,3,4,4a,7-hexahydro-1-naphthalenyl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate | C26H42O6

(1R,4S,4aS)-6-[(2S)-1-Hydroxy-2-propanyl]-4,4a-dimethyl-7-oxo-1,2,3,4,4a,7-hexahydro-1-naphthalenyl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate

  • Molecular FormulaC26H42O6
  • Average mass450.608 Da
  • Monoisotopic mass450.298126 Da
  • ChemSpider ID31140454

  • defined stereocentres - 4 of 7 defined stereocentres

More details:

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

(1R,4S,4aS)-6-[(2S)-1-Hydroxy-2-propanyl]-4,4a-dimethyl-7-oxo-1,2,3,4,4a,7-hexahydro-1-naphthalenyl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate [ACD/IUPAC Name]
(1R,4S,4aS)-6-[(2S)-1-Hydroxy-2-propanyl]-4,4a-dimethyl-7-oxo-1,2,3,4,4a,7-hexahydro-1-naphthalinyl-2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoat [German] [ACD/IUPAC Name]
2-Hydroxy-2-(hydroxyméthyl)-4,6-diméthyloctanoate de (1R,4S,4aS)-6-[(2S)-1-hydroxy-2-propanyl]-4,4a-diméthyl-7-oxo-1,2,3,4,4a,7-hexahydro-1-naphtalényle [French] [ACD/IUPAC Name]
Octanoic acid, 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-, (1R,4S,4aS)-1,2,3,4,4a,7-hexahydro-6-[(1S)-2-hydroxy-1-methylethyl]-4,4a-dimethyl-7-oxo-1-naphthalenyl ester [ACD/Index Name]
xylarenone G

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

Density: 1.1±0.1 g/cm3
Boiling Point: 598.1±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.2±6.0 kJ/mol
Flash Point: 192.0±23.3 °C
Index of Refraction: 1.535
Molar Refractivity: 124.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 1006.33
ACD/KOC (pH 5.5): 4908.66
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 1006.32
ACD/KOC (pH 7.4): 4908.58
Polar Surface Area: 104 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 399.1±5.0 cm3

Click to predict properties on the Chemicalize site


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