ChemSpider 2D Image | (5S,11aS)-5-(4-Hydroxy-3,5-dimethoxyphenyl)-5,6,11,11a-tetrahydro-1H-[1,3]oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one | C21H20N2O5

(5S,11aS)-5-(4-Hydroxy-3,5-dimethoxyphenyl)-5,6,11,11a-tetrahydro-1H-[1,3]oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one

  • Molecular FormulaC21H20N2O5
  • Average mass380.394 Da
  • Monoisotopic mass380.137207 Da
  • ChemSpider ID30810100
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(5S,11aS)-5-(4-Hydroxy-3,5-dimethoxyphenyl)-5,6,11,11a-tetrahydro-1H-[1,3]oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-on [German] [ACD/IUPAC Name]
(5S,11aS)-5-(4-Hydroxy-3,5-dimethoxyphenyl)-5,6,11,11a-tetrahydro-1H-[1,3]oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one [ACD/IUPAC Name]
(5S,11aS)-5-(4-Hydroxy-3,5-diméthoxyphényl)-5,6,11,11a-tétrahydro-1H-[1,3]oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one [French] [ACD/IUPAC Name]
1H,3H-Oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one, 5,6,11,11a-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5S,11aS)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 674.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 361.4±31.5 °C
Index of Refraction: 1.718
Molar Refractivity: 102.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.71
ACD/KOC (pH 5.5): 422.46
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.63
ACD/KOC (pH 7.4): 421.41
Polar Surface Area: 84 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 76.0±5.0 dyne/cm
Molar Volume: 258.6±5.0 cm3

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