ChemSpider 2D Image | (1S,3R,7S,8S)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl (2R)-2-methylbutanoate | C24H36O5

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

  • Molecular FormulaC24H36O5
  • Average mass404.540 Da
  • Monoisotopic mass404.256287 Da
  • ChemSpider ID57426791

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1S,3R,7S,8S)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl (2R)-2-methylbutanoate [ACD/IUPAC Name]
(1S,3R,7S,8S)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalinyl-(2R)-2-methylbutanoat [German] [ACD/IUPAC Name]
(2R)-2-Méthylbutanoate de (1S,3R,7S,8S)-8-{2-[(2R,4R)-4-hydroxy-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-methyl-, (1S,3R,7S,8S)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester, (2R)- [ACD/Index Name]
(2R)-2-Methylbutanoic Acid (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-3,7- dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl Ester
79952-44-6 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3349951/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 559.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.7±6.0 kJ/mol
Flash Point: 185.3±23.6 °C
Index of Refraction: 1.532
Molar Refractivity: 111.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 828.59
ACD/KOC (pH 5.5): 4271.17
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 828.59
ACD/KOC (pH 7.4): 4271.17
Polar Surface Area: 73 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 360.6±5.0 cm3

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