ChemSpider 2D Image | (1S,2S,6R,7R,8R,10S,13R)-6-(Hydroxymethyl)-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.0~1,10~.0~2,7~]hexadec-8-yl benzoate | C27H36O4

(1S,2S,6R,7R,8R,10S,13R)-6-(Hydroxymethyl)-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadec-8-yl benzoate

  • Molecular FormulaC27H36O4
  • Average mass424.572 Da
  • Monoisotopic mass424.261353 Da
  • ChemSpider ID23327212

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,2S,6R,7R,8R,10S,13R)-6-(Hydroxymethyl)-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadec-8-yl benzoate [ACD/IUPAC Name]
(1S,2S,6R,7R,8R,10S,13R)-6-(Hydroxymethyl)-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadec-8-yl-benzoat [German] [ACD/IUPAC Name]
9,11a-Methano-11aH-cyclohepta[a]naphthalen-8(9H)-one, 5-(benzoyloxy)dodecahydro-4-(hydroxymethyl)-4,9,11b-trimethyl-, (4R,4aR,5R,6aS,9R,11aS,11bS)- [ACD/Index Name]
Benzoate de (1S,2S,6R,7R,8R,10S,13R)-6-(hydroxyméthyl)-2,6,13-triméthyl-12-oxotétracyclo[11.2.1.01,10.02,7]hexadéc-8-yle [French] [ACD/IUPAC Name]
(4R,4aR,5R,6aS,9R,11aS,11bS)-4-(hydroxymethyl)-4,9,11b-trimethyl-8-oxotetradecahydro-9,11a-methanocyclohepta[a]naphthalen-5-yl benzoate
dulcinol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL508227/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 545.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 177.5±16.7 °C
Index of Refraction: 1.581
Molar Refractivity: 119.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8940.25
ACD/KOC (pH 5.5): 23440.46
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8940.25
ACD/KOC (pH 7.4): 23440.46
Polar Surface Area: 64 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 358.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement