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 2,7-dihydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate | C26H40O8

(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 2,7-dihydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate

  • Molecular FormulaC26H40O8
  • Average mass480.591 Da
  • Monoisotopic mass480.272308 Da
  • ChemSpider ID26632378
  • defined stereocentres - 5 of 9 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 2,7-dihydroxy-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-2,7-dihydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoat [German] [ACD/IUPAC Name]
2,7-Dihydroxy-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, 2,7-dihydroxy-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 E

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

Density: 1.2±0.1 g/cm3
Boiling Point: 654.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.4±6.0 kJ/mol
Flash Point: 213.8±25.0 °C
Index of Refraction: 1.562
Molar Refractivity: 125.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.95
ACD/KOC (pH 5.5): 296.52
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.95
ACD/KOC (pH 7.4): 296.52
Polar Surface Area: 137 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 386.5±5.0 cm3

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