ChemSpider 2D Image | (5alpha,6alpha)-17-(Cyclobutylmethyl)-6,14-dihydroxy-4,5-epoxymorphinan-3-yl 2-acetoxybenzoate | C30H33NO7

(5α,6α)-17-(Cyclobutylmethyl)-6,14-dihydroxy-4,5-epoxymorphinan-3-yl 2-acetoxybenzoate

  • Molecular FormulaC30H33NO7
  • Average mass519.586 Da
  • Monoisotopic mass519.225708 Da
  • ChemSpider ID169349
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(5α,6α)-17-(Cyclobutylmethyl)-6,14-dihydroxy-4,5-epoxymorphinan-3-yl 2-acetoxybenzoate [ACD/IUPAC Name]
(5α,6α)-17-(Cyclobutylmethyl)-6,14-dihydroxy-4,5-epoxymorphinan-3-yl-2-acetoxybenzoat [German] [ACD/IUPAC Name]
2-Acétoxybenzoate de (5α,6α)-17-(cyclobutylméthyl)-6,14-dihydroxy-4,5-époxymorphinane-3-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(acetyloxy)-, (5α,6α)-17-(cyclobutylmethyl)-4,5-epoxy-6,14-dihydroxymorphinan-3-yl ester [ACD/Index Name]
118776-11-7 [RN]
89066-69-3 [RN]
Morphinan-3,6,14-triol, 17-(cyclobutylmethyl)-4,5-epoxy-, 3-(2-(acetyloxy)benzoate), (5α,6α)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 730.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.9±3.0 kJ/mol
Flash Point: 395.6±32.9 °C
Index of Refraction: 1.679
Molar Refractivity: 136.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 2.45
ACD/KOC (pH 5.5): 18.08
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 102.25
ACD/KOC (pH 7.4): 755.46
Polar Surface Area: 106 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 72.9±5.0 dyne/cm
Molar Volume: 362.8±5.0 cm3

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