ChemSpider 2D Image | (5beta,9alpha,13alpha,14alpha)-17-[(2,2,3,3-~2~H_4_)Cyclopropylmethyl]-3,14-dihydroxy-4,5-epoxymorphinan-6-one | C20H19D4NO4

(5β,9α,13α,14α)-17-[(2,2,3,3-2H4)Cyclopropylmethyl]-3,14-dihydroxy-4,5-epoxymorphinan-6-one

  • Molecular FormulaC20H19D4NO4
  • Average mass345.426 Da
  • Monoisotopic mass345.187805 Da
  • ChemSpider ID68897493
  • defined stereocentres - 4 of 4 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






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

(5β,9α,13α,14α)-17-[(2,2,3,3-2H4)Cyclopropylmethyl]-3,14-dihydroxy-4,5-epoxymorphinan-6-on [German] [ACD/IUPAC Name]
(5β,9α,13α,14α)-17-[(2,2,3,3-2H4)Cyclopropylmethyl]-3,14-dihydroxy-4,5-epoxymorphinan-6-one [ACD/IUPAC Name]
(5β,9α,13α,14α)-17-[(2,2,3,3-2H4)Cyclopropylméthyl]-3,14-dihydroxy-4,5-époxymorphinane-6-one [French] [ACD/IUPAC Name]
Morphinan-6-one, 17-(cyclopropyl-2,2,3,3-d4-methyl)-4,5-epoxy-3,14-dihydroxy-, (5β,9α,13α,14α)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 558.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 291.4±30.1 °C
Index of Refraction: 1.709
Molar Refractivity: 90.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.48
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 3.66
ACD/KOC (pH 7.4): 65.86
Polar Surface Area: 70 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 77.1±5.0 dyne/cm
Molar Volume: 230.9±5.0 cm3

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