ChemSpider 2D Image | (4R)-1-[(4R)-2,2-Dimethyltetrahydro-2H-pyran-4-yl]-3-hydroxy-4-[4-(pentyloxy)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one | C24H33N3O4S

(4R)-1-[(4R)-2,2-Dimethyltetrahydro-2H-pyran-4-yl]-3-hydroxy-4-[4-(pentyloxy)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one

  • Molecular FormulaC24H33N3O4S
  • Average mass459.602 Da
  • Monoisotopic mass459.219177 Da
  • ChemSpider ID62643269

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R)-1-[(4R)-2,2-Dimethyltetrahydro-2H-pyran-4-yl]-3-hydroxy-4-[4-(pentyloxy)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-on [German] [ACD/IUPAC Name]
(4R)-1-[(4R)-2,2-Dimethyltetrahydro-2H-pyran-4-yl]-3-hydroxy-4-[4-(pentyloxy)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one [ACD/IUPAC Name]
(4R)-1-[(4R)-2,2-Diméthyltétrahydro-2H-pyran-4-yl]-3-hydroxy-4-[4-(pentyloxy)phényl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazépin-7(6H)-one [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one, 4,8-dihydro-3-hydroxy-4-[4-(pentyloxy)phenyl]-1-[(4R)-tetrahydro-2,2-dimethyl-2H-pyran-4-yl]-, (4R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 617.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 327.1±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 125.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2325.86
ACD/KOC (pH 5.5): 8936.01
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2063.47
ACD/KOC (pH 7.4): 7927.89
Polar Surface Area: 111 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 349.6±7.0 cm3

Click to predict properties on the Chemicalize site


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