ChemSpider 2D Image | (3a'R,6'S,6a'S)-5'-Benzyl-6'-hydroxytetrahydro-4'H-spiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-c]pyrrol]-4'-one | C17H21NO4

(3a'R,6'S,6a'S)-5'-Benzyl-6'-hydroxytetrahydro-4'H-spiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-c]pyrrol]-4'-one

  • Molecular FormulaC17H21NO4
  • Average mass303.353 Da
  • Monoisotopic mass303.147064 Da
  • ChemSpider ID21505639

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(3a'R,6'S,6a'S)-5'-Benzyl-6'-hydroxytetrahydro-4'H-spiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-c]pyrrol]-4'-one [ACD/IUPAC Name]
Spiro[cyclohexane-1,2'-[4H-1,3]dioxolo[4,5-c]pyrrol]-4'-one, tetrahydro-6'-hydroxy-5'-(phenylmethyl)-, (3a'R,6'S,6a'S)- [ACD/Index Name]
(3AR,4S,6AS)-5-BENZYL-4-HYDROXYDIHYDRO-3AH-SPIRO[[1,3]DIOXOLO[4,5-C]PYRROLE-2,1'-CYCLOHEXAN]-6(6AH)-ONE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 550.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 286.4±30.1 °C
Index of Refraction: 1.619
Molar Refractivity: 80.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 36.99
ACD/KOC (pH 5.5): 461.41
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 36.99
ACD/KOC (pH 7.4): 461.40
Polar Surface Area: 59 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 229.5±5.0 cm3

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