ChemSpider 2D Image | (1S,2R,5S,6R,7R,9S)-6-(Hydroxymethyl)-5,12-dimethyl-4-oxa-12-azatricyclo[7.2.1.0~2,7~]dodecan-10-one | C13H21NO3

(1S,2R,5S,6R,7R,9S)-6-(Hydroxymethyl)-5,12-dimethyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodecan-10-one

  • Molecular FormulaC13H21NO3
  • Average mass239.311 Da
  • Monoisotopic mass239.152145 Da
  • ChemSpider ID29415578
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1S,2R,5S,6R,7R,9S)-6-(Hydroxymethyl)-5,12-dimethyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodecan-10-on [German] [ACD/IUPAC Name]
(1S,2R,5S,6R,7R,9S)-6-(Hydroxymethyl)-5,12-dimethyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodecan-10-one [ACD/IUPAC Name]
(1S,2R,5S,6R,7R,9S)-6-(Hydroxyméthyl)-5,12-diméthyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodécan-10-one [French] [ACD/IUPAC Name]
Cyclohepta[c]pyran-6,9-imin-7(1H)-one, octahydro-4-(hydroxymethyl)-3,10-dimethyl-, (3S,4R,4aR,6S,9S,9aR)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 377.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.3±6.0 kJ/mol
Flash Point: 181.9±26.5 °C
Index of Refraction: 1.508
Molar Refractivity: 63.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.75
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.59
Polar Surface Area: 50 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 212.1±3.0 cm3

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