ChemSpider 2D Image | (3R,3aS,6aR)-3-[(3aR,5R,6S,6aR)-6-(Benzyloxy)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(4-bromophenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione | C31H29BrN2O7

(3R,3aS,6aR)-3-[(3aR,5R,6S,6aR)-6-(Benzyloxy)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(4-bromophenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione

  • Molecular FormulaC31H29BrN2O7
  • Average mass621.475 Da
  • Monoisotopic mass620.115784 Da
  • ChemSpider ID30655760

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3R,3aS,6aR)-3-[(3aR,5R,6S,6aR)-6-(Benzyloxy)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(4-bromophenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione [ACD/IUPAC Name]
(3R,3aS,6aR)-3-[(3aR,5R,6S,6aR)-6-(Benzyloxy)-2,2-diméthyltétrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(4-bromophényl)-2-phényldihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione [French] [ACD/IUPAC Name]
(3R,3aS,6aR)-3-[(3aR,5R,6S,6aR)-6-(Benzyloxy)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(4-bromphenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d][1,2]oxazol-4,6(3H,5H)-dion [German] [ACD/IUPAC Name]
2H-Pyrrolo[3,4-d]isoxazole-4,6(3H,5H)-dione, 5-(4-bromophenyl)dihydro-2-phenyl-3-[(3aR,5R,6S,6aR)-tetrahydro-2,2-dimethyl-6-(phenylmethoxy)furo[2,3-d]-1,3-dioxol-5-yl]-, (3R,3aS,6aR)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 747.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.0±3.0 kJ/mol
Flash Point: 405.8±35.7 °C
Index of Refraction: 1.690
Molar Refractivity: 152.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7069.15
ACD/KOC (pH 5.5): 19813.81
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7069.18
ACD/KOC (pH 7.4): 19813.88
Polar Surface Area: 87 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 69.5±5.0 dyne/cm
Molar Volume: 399.0±5.0 cm3

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