ChemSpider 2D Image | (13a'S)-1-(4-Chlorobenzoyl)-8',9',10',11',13a',14',15',16'-octahydro-13'H,18'H-spiro[piperidine-4,7'-pyrrolo[2,1-j][1,8,11]benzodioxazacyclotetradecin]-18'-one | C29H35ClN2O4

(13a'S)-1-(4-Chlorobenzoyl)-8',9',10',11',13a',14',15',16'-octahydro-13'H,18'H-spiro[piperidine-4,7'-pyrrolo[2,1-j][1,8,11]benzodioxazacyclotetradecin]-18'-one

  • Molecular FormulaC29H35ClN2O4
  • Average mass511.052 Da
  • Monoisotopic mass510.228546 Da
  • ChemSpider ID80820157

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(13a'S)-1-(4-Chlorobenzoyl)-8',9',10',11',13a',14',15',16'-octahydro-13'H,18'H-spiro[piperidine-4,7'-pyrrolo[2,1-j][1,8,11]benzodioxazacyclotetradecin]-18'-one [ACD/IUPAC Name]
Spiro[piperidine-4,7'(6'H)-[13H,18H]pyrrolo[2,1-j][1,8,11]benzodioxaazacyclotetradecin]-18'-one, 1-(4-chlorobenzoyl)-8',9',10',11',13'a,14',15',16'-octahydro-, (13a'S)- [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: 706.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.3±3.0 kJ/mol
Flash Point: 381.0±32.9 °C
Index of Refraction: 1.619
Molar Refractivity: 140.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1952.57
ACD/KOC (pH 5.5): 7888.84
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1952.57
ACD/KOC (pH 7.4): 7888.85
Polar Surface Area: 59 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 400.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement