ChemSpider 2D Image | 3-Benzyl-4-methyl-2-oxo-2H-chromen-7-yl trans-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexanecarboxylate | C33H33NO6

3-Benzyl-4-methyl-2-oxo-2H-chromen-7-yl trans-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexanecarboxylate

  • Molecular FormulaC33H33NO6
  • Average mass539.618 Da
  • Monoisotopic mass539.230774 Da
  • ChemSpider ID21834289

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-Benzyl-4-methyl-2-oxo-2H-chromen-7-yl trans-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexanecarboxylate [ACD/IUPAC Name]
3-Benzyl-4-methyl-2-oxo-2H-chromen-7-yl-trans-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[[[(phenylmethoxy)carbonyl]amino]methyl]-, 4-methyl-2-oxo-3-(phenylmethyl)-2H-1-benzopyran-7-yl ester, trans- [ACD/Index Name]
trans-4-({[(Benzyloxy)carbonyl]amino}méthyl)cyclohexanecarboxylate de 3-benzyl-4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
4-(Benzyloxycarbonylamino-methyl)-cyclohexanecarboxylic acid 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl ester
4-methyl-2-oxo-3-benzylchromen-7-yl 4-{[(phenylmethoxy)carbonylamino]methyl}cyclohexanecarboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 724.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 391.9±32.9 °C
Index of Refraction: 1.598
Molar Refractivity: 149.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 6.90
ACD/BCF (pH 5.5): 103722.84
ACD/KOC (pH 5.5): 135500.78
ACD/LogD (pH 7.4): 6.90
ACD/BCF (pH 7.4): 103722.16
ACD/KOC (pH 7.4): 135499.89
Polar Surface Area: 91 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 438.6±3.0 cm3

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