ChemSpider 2D Image | (1R,3S,7R,8R,8aS)-8-{2-[(2S,4S)-4-Acetoxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate | C27H40O6

(1R,3S,7R,8R,8aS)-8-{2-[(2S,4S)-4-Acetoxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate

  • Molecular FormulaC27H40O6
  • Average mass460.603 Da
  • Monoisotopic mass460.282501 Da
  • ChemSpider ID78361749

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,3S,7R,8R,8aS)-8-{2-[(2S,4S)-4-Acetoxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate [ACD/IUPAC Name]
(1R,3S,7R,8R,8aS)-8-{2-[(2S,4S)-4-Acetoxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalinyl-2,2-dimethylbutanoat [German] [ACD/IUPAC Name]
2,2-Diméthylbutanoate de (1R,3S,7R,8R,8aS)-8-{2-[(2S,4S)-4-acétoxy-6-oxotétrahydro-2H-pyran-2-yl]éthyl}-3,7-diméthyl-1,2,3,7,8,8a-hexahydro-1-naphtalényle [French] [ACD/IUPAC Name]
Butanoic acid, 2,2-dimethyl-, (1R,3S,7R,8R,8aS)-8-[2-[(2S,4S)-4-(acetyloxy)tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-1-naphthalenyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 575.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 243.2±30.2 °C
Index of Refraction: 1.520
Molar Refractivity: 126.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4716.56
ACD/KOC (pH 5.5): 14831.12
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4716.56
ACD/KOC (pH 7.4): 14831.12
Polar Surface Area: 79 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 414.3±5.0 cm3

Click to predict properties on the Chemicalize site


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