ChemSpider 2D Image | (1S,3S,7S,8S)-8-{2-[(4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyldecahydro-1-naphthalenyl 2,2-dimethylbutanoate | C25H42O5

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

  • Molecular FormulaC25H42O5
  • Average mass422.598 Da
  • Monoisotopic mass422.303223 Da
  • ChemSpider ID23172608

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

(1S,3S,7S,8S)-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,7S,8S)-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,7S,8S)-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,7S,8S)-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,7S,8S)-decahydro-3,7-dimethyl-8-[2-[(4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester [ACD/Index Name]
2,2-Dimethyl-butyric acid 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: 541.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.3±6.0 kJ/mol
Flash Point: 173.8±18.1 °C
Index of Refraction: 1.510
Molar Refractivity: 116.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3952.63
ACD/KOC (pH 5.5): 13069.07
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3952.63
ACD/KOC (pH 7.4): 13069.06
Polar Surface Area: 73 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 41.4±5.0 dyne/cm
Molar Volume: 390.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement