ChemSpider 2D Image | (+)-Aurilol | C30H53BrO7

(+)-Aurilol

  • Molecular FormulaC30H53BrO7
  • Average mass605.642 Da
  • Monoisotopic mass604.297485 Da
  • ChemSpider ID9540399
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(+)-Aurilol
(3R,6R)-6-{(2R,2'S,5S,5'S)-5'-[(2R,4aS,7R,9aR)-7-Brom-2,6,6,9a-tetramethyloctahydro-2H-pyrano[3,2-b]oxepin-2-yl]-2-methyloctahydro-2,2'-bifuran-5-yl}-2-methyl-2,3,6-heptantriol [German] [ACD/IUPAC Name]
(3R,6R)-6-{(2R,2'S,5S,5'S)-5'-[(2R,4aS,7R,9aR)-7-Bromo-2,6,6,9a-tetramethyloctahydro-2H-pyrano[3,2-b]oxepin-2-yl]-2-methyloctahydro-2,2'-bifuran-5-yl}-2-methyl-2,3,6-heptanetriol [ACD/IUPAC Name]
(3R,6R)-6-{(2R,2'S,5S,5'S)-5'-[(2R,4aS,7R,9aR)-7-Bromo-2,6,6,9a-tétraméthyloctahydro-2H-pyrano[3,2-b]oxépin-2-yl]-2-méthyloctahydro-2,2'-bifuran-5-yl}-2-méthyl-2,3,6-heptanetriol [French] [ACD/IUPAC Name]
aurilol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 675.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.4±6.0 kJ/mol
Flash Point: 362.1±31.5 °C
Index of Refraction: 1.523
Molar Refractivity: 151.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 323.65
ACD/KOC (pH 5.5): 2179.31
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 323.65
ACD/KOC (pH 7.4): 2179.31
Polar Surface Area: 98 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 494.7±3.0 cm3

Click to predict properties on the Chemicalize site






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