ChemSpider 2D Image | (1S,9R,10S)-10-(Hydroxymethyl)-4-(~2~H_3_)methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.0~2,7~]dodeca-3,6-dien-5-one | C10H9D3N2O4

(1S,9R,10S)-10-(Hydroxymethyl)-4-(2H3)methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one

  • Molecular FormulaC10H9D3N2O4
  • Average mass227.232 Da
  • Monoisotopic mass227.098541 Da
  • ChemSpider ID111308569

  • defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1S,9R,10S)-10-(Hydroxymethyl)-4-(2H3)methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-on [German] [ACD/IUPAC Name]
(1S,9R,10S)-10-(Hydroxymethyl)-4-(2H3)methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one [ACD/IUPAC Name]
(1S,9R,10S)-10-(Hydroxyméthyl)-4-(2H3)méthyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodéca-3,6-dién-5-one [French] [ACD/IUPAC Name]
2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one, 2,3-dihydro-3-(hydroxymethyl)-8-(methyl-d3)-, (2R,3S,5S)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 381.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.9±6.0 kJ/mol
Flash Point: 184.7±30.7 °C
Index of Refraction: 1.735
Molar Refractivity: 52.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.84
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.84
Polar Surface Area: 71 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 66.6±7.0 dyne/cm
Molar Volume: 130.3±7.0 cm3

Click to predict properties on the Chemicalize site


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