ChemSpider 2D Image | (1S,3S,4R,4aR,7S,8S)-4-Hydroxy-8-{2-[(4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyldecahydro-1-naphthalenyl 2,2-dimethylbutanoate | C25H42O6

(1S,3S,4R,4aR,7S,8S)-4-Hydroxy-8-{2-[(4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyldecahydro-1-naphthalenyl 2,2-dimethylbutanoate

  • Molecular FormulaC25H42O6
  • Average mass438.597 Da
  • Monoisotopic mass438.298126 Da
  • ChemSpider ID23172664

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(1S,3S,4R,4aR,7S,8S)-4-Hydroxy-8-{2-[(4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyldecahydro-1-naphthalenyl 2,2-dimethylbutanoate [ACD/IUPAC Name]
(1S,3S,4R,4aR,7S,8S)-4-Hydroxy-8-{2-[(4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyldecahydro-1-naphthalinyl-2,2-dimethylbutanoat [German] [ACD/IUPAC Name]
(1S,3S,4R,4aR,7S,8S)-4-hydroxy-8-{2-[(4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyldecahydronaphthalen-1-yl 2,2-dimethylbutanoate
2,2-Diméthylbutanoate de (1S,3S,4R,4aR,7S,8S)-4-hydroxy-8-{2-[(4R)-4-hydroxy-6-oxotétrahydro-2H-pyran-2-yl]éthyl}-3,7-diméthyldécahydro-1-naphtalényle [French] [ACD/IUPAC Name]
Butanoic acid, 2,2-dimethyl-, (1S,3S,4R,4aR,7S,8S)-decahydro-4-hydroxy-3,7-dimethyl-8-[2-[(4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester [ACD/Index Name]
(1S,3S,4R,4aR,7S,8S)-4-hydroxy-8-{2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-decahydronaphthalen-1-yl 2,2-dimethylbutanoate
2,2-Dimethyl-butyric acid 4-hydroxy-8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-decahydro-naphthalen-1-yl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 575.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.0±6.0 kJ/mol
Flash Point: 186.3±23.6 °C
Index of Refraction: 1.521
Molar Refractivity: 118.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 686.21
ACD/KOC (pH 5.5): 3731.98
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 686.21
ACD/KOC (pH 7.4): 3731.97
Polar Surface Area: 93 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 388.5±5.0 cm3

Click to predict properties on the Chemicalize site


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