ChemSpider 2D Image | [(1S,2S,6R,7R,8R,10S,12R,13S)-12-Acetoxy-8-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.0~1,10~.0~2,7~]hexadec-6-yl]methyl acetate | C24H38O5

[(1S,2S,6R,7R,8R,10S,12R,13S)-12-Acetoxy-8-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadec-6-yl]methyl acetate

  • Molecular FormulaC24H38O5
  • Average mass406.556 Da
  • Monoisotopic mass406.271912 Da
  • ChemSpider ID24705300

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

[(1S,2S,6R,7R,8R,10S,12R,13S)-12-Acetoxy-8-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadec-6-yl]methyl acetate [ACD/IUPAC Name]
[(1S,2S,6R,7R,8R,10S,12R,13S)-12-Acetoxy-8-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadec-6-yl]methyl-acetat [German] [ACD/IUPAC Name]
9,11a-Methano-11aH-cyclohepta[a]naphthalene-5,8-diol, 4-[(acetyloxy)methyl]tetradecahydro-4,9,11b-trimethyl-, 8-acetate, (4R,4aR,5R,6aS,8R,9S,11aS,11bS)- [ACD/Index Name]
Acétate de [(1S,2S,6R,7R,8R,10S,12R,13S)-12-acétoxy-8-hydroxy-2,6,13-triméthyltétracyclo[11.2.1.01,10.02,7]hexadéc-6-yl]méthyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL492206/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 480.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.9±6.0 kJ/mol
Flash Point: 153.3±15.3 °C
Index of Refraction: 1.534
Molar Refractivity: 110.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3334.59
ACD/KOC (pH 5.5): 11571.48
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3334.59
ACD/KOC (pH 7.4): 11571.48
Polar Surface Area: 73 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 354.5±5.0 cm3

Click to predict properties on the Chemicalize site


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