ChemSpider 2D Image | (9aR)-1-Acetyl-1,10a,10b-trihydroxy-3,3-dimethyl-1,3a,4,10a,10b,10c-hexahydro-2H,3H-10-oxa-2a,8-diazacyclopenta[3,4]pentaleno[1,6-cd]acenaphthylene-2,9(8H)-dione | C20H20N2O7

(9aR)-1-Acetyl-1,10a,10b-trihydroxy-3,3-dimethyl-1,3a,4,10a,10b,10c-hexahydro-2H,3H-10-oxa-2a,8-diazacyclopenta[3,4]pentaleno[1,6-cd]acenaphthylene-2,9(8H)-dione

  • Molecular FormulaC20H20N2O7
  • Average mass400.382 Da
  • Monoisotopic mass400.127045 Da
  • ChemSpider ID40256496

  • defined stereocentres - 1 of 6 defined stereocentres

More details:

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

(9aR)-1-Acetyl-1,10a,10b-trihydroxy-3,3-dimethyl-1,3a,4,10a,10b,10c-hexahydro-2H,3H-10-oxa-2a,8-diazacyclopenta[3,4]pentaleno[1,6-cd]acenaphthylen-2,9(8H)-dion [German] [ACD/IUPAC Name]
(9aR)-1-Acetyl-1,10a,10b-trihydroxy-3,3-dimethyl-1,3a,4,10a,10b,10c-hexahydro-2H,3H-10-oxa-2a,8-diazacyclopenta[3,4]pentaleno[1,6-cd]acenaphthylene-2,9(8H)-dione [ACD/IUPAC Name]
(9aR)-1-Acétyl-1,10a,10b-trihydroxy-3,3-diméthyl-1,3a,4,10a,10b,10c-hexahydro-2H,3H-10-oxa-2a,8-diazacyclopenta[3,4]pentaléno[1,6-cd]acénaphtylène-2,9(8H)-dione [French] [ACD/IUPAC Name]
2H,3H-10-Oxa-2a,8-diazacyclopenta[3,4]pentaleno[1,6-cd]acenaphthylene-2,9(8H)-dione, 1-acetyl-1,3a,4,10a,10b,10c-hexahydro-1,10a,10b-trihydroxy-3,3-dimethyl-, (9aR)- [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: 683.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 367.2±31.5 °C
Index of Refraction: 1.768
Molar Refractivity: 95.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.66
ACD/KOC (pH 5.5): 1360.88
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.65
ACD/KOC (pH 7.4): 1336.49
Polar Surface Area: 136 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 102.0±5.0 dyne/cm
Molar Volume: 230.4±5.0 cm3

Click to predict properties on the Chemicalize site


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