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Search term: 78439999 (Found by CSID)
ChemSpider 2D Image | (3aS)-1,2-Bis(4-hydroxyphenyl)-3a-isobutyl-5H-pyrrolo[1,2-a][3,1]benzoxazine-3,5(3aH)-dione | C27H23NO5

(3aS)-1,2-Bis(4-hydroxyphenyl)-3a-isobutyl-5H-pyrrolo[1,2-a][3,1]benzoxazine-3,5(3aH)-dione

  • Molecular FormulaC27H23NO5
  • Average mass441.475 Da
  • Monoisotopic mass441.157623 Da
  • ChemSpider ID78439999

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3aS)-1,2-Bis(4-hydroxyphenyl)-3a-isobutyl-5H-pyrrolo[1,2-a][3,1]benzoxazin-3,5(3aH)-dion [German] [ACD/IUPAC Name]
(3aS)-1,2-Bis(4-hydroxyphenyl)-3a-isobutyl-5H-pyrrolo[1,2-a][3,1]benzoxazine-3,5(3aH)-dione [ACD/IUPAC Name]
(3aS)-1,2-Bis(4-hydroxyphényl)-3a-isobutyl-5H-pyrrolo[1,2-a][3,1]benzoxazine-3,5(3aH)-dione [French] [ACD/IUPAC Name]
5H-Pyrrolo[1,2-a][3,1]benzoxazine-3,5(3aH)-dione, 1,2-bis(4-hydroxyphenyl)-3a-(2-methylpropyl)-, (3aS)- [ACD/Index Name]
(+)-discoipyrrole A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 690.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 371.4±31.5 °C
Index of Refraction: 1.711
Molar Refractivity: 122.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1466.90
ACD/KOC (pH 5.5): 6428.24
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1452.91
ACD/KOC (pH 7.4): 6366.96
Polar Surface Area: 87 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 73.2±5.0 dyne/cm
Molar Volume: 312.1±5.0 cm3

Click to predict properties on the Chemicalize site


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