ChemSpider 2D Image | (1S,9R,10R,13S)-5,11,15-Trioxa-2,4,6,8-tetraazatetracyclo[7.4.1.1~10,13~.0~3,7~]pentadeca-2,6-dien-9-ol | C8H10N4O4

(1S,9R,10R,13S)-5,11,15-Trioxa-2,4,6,8-tetraazatetracyclo[7.4.1.110,13.03,7]pentadeca-2,6-dien-9-ol

  • Molecular FormulaC8H10N4O4
  • Average mass226.189 Da
  • Monoisotopic mass226.070206 Da
  • ChemSpider ID22914551

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,9R,10R,13S)-5,11,15-Trioxa-2,4,6,8-tetraazatetracyclo[7.4.1.110,13.03,7]pentadeca-2,6-dien-9-ol [ACD/IUPAC Name]
(1S,9R,10R,13S)-5,11,15-Trioxa-2,4,6,8-tetraazatetracyclo[7.4.1.110,13.03,7]pentadeca-2,6-dien-9-ol [German] [ACD/IUPAC Name]
(1S,9R,10R,13S)-5,11,15-Trioxa-2,4,6,8-tétraazatétracyclo[7.4.1.110,13.03,7]pentadéca-2,6-dién-9-ol [French] [ACD/IUPAC Name]
(1S,9R,10R,13S)-5,11,15-Trioxa-2,4,6,8-tetraazatetracyclo[7.4.1.110,13.03,7]pentadeca-3,6-dien-9-ol
6,9-Epoxy-5,10-methano-4H-[1,2,5]oxadiazolo[3,4-e][1,4,7]oxadiazecin-5(6H)-ol, 8,9,10,11-tetrahydro-, (5R,6R,9S,10S)- [ACD/Index Name]
(5R,6R,9S,10S)-8,9,10,11-tetrahydro-4H-6,9-epoxy-5,10-methano[1,2,5]oxadiazolo[3,4-e][1,4,7]oxadiazecin-5(6H)-ol
(9S,10S,1R,13R)-5,12,15-trioxa-2,4,6,8-tetraazatetracyclo[7.4.1.1<10,13>.0<3,7>]pentadeca-3,6-dien-1-ol

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

Density: 1.6±0.1 g/cm3
Boiling Point: 521.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 269.0±32.9 °C
Index of Refraction: 1.606
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 35.38
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 36.28
Polar Surface Area: 102 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 79.8±3.0 dyne/cm
Molar Volume: 139.9±3.0 cm3

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