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-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate | C26H40O7

(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-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate

  • Molecular FormulaC26H40O7
  • Average mass464.592 Da
  • Monoisotopic mass464.277405 Da
  • ChemSpider ID26632746
  • 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-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate [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-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoat [German] [ACD/IUPAC Name]
2-Hydroxy-2-(hydroxyméthyl)-4,6-diméthyloctanoate 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-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-, (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]
Xylarenone D

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

Density: 1.2±0.1 g/cm3
Boiling Point: 616.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.9±6.0 kJ/mol
Flash Point: 200.3±25.0 °C
Index of Refraction: 1.550
Molar Refractivity: 123.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 266.74
ACD/KOC (pH 5.5): 1897.58
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 266.74
ACD/KOC (pH 7.4): 1897.55
Polar Surface Area: 117 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 388.6±5.0 cm3

Click to predict properties on the Chemicalize site






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