ChemSpider 2D Image | Isodonal | C22H28O7

Isodonal

  • Molecular FormulaC22H28O7
  • Average mass404.453 Da
  • Monoisotopic mass404.183502 Da
  • ChemSpider ID23326870

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

[(1S,4S,8R,9S,10S,11S,13S)-8-Formyl-11-hydroxy-7,7-dimethyl-14-methylen-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadec-9-yl]methyl-acetat [German] [ACD/IUPAC Name]
[(1S,4S,8R,9S,10S,11S,13S)-8-Formyl-11-hydroxy-7,7-dimethyl-14-methylene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadec-9-yl]methyl acetate [ACD/IUPAC Name]
6H-6a,9-Methanobenzo[b]cyclohepta[d]pyran-1-carboxaldehyde, 11b-[(acetyloxy)methyl]dodecahydro-11-hydroxy-2,2-dimethyl-8-methylene-6,7-dioxo-, (1R,4aS,6aS,9S,11S,11aS,11bS)- [ACD/Index Name]
Acétate de [(1S,4S,8R,9S,10S,11S,13S)-8-formyl-11-hydroxy-7,7-diméthyl-14-méthylène-2,15-dioxo-3-oxatétracyclo[11.2.1.01,10.04,9]hexadéc-9-yl]méthyle [French] [ACD/IUPAC Name]
Isodonal
[(1R,4aS,6aS,9S,11S,11aS,11bS)-1-formyl-11-hydroxy-2,2-dimethyl-8-methylidene-6,7-dioxodecahydro-6a,9-methanocyclohepta[c]chromen-11b(1H,6H)-yl]methyl acetate
16964-56-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL453800/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 591.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.3±6.0 kJ/mol
Flash Point: 204.7±23.6 °C
Index of Refraction: 1.561
Molar Refractivity: 100.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.26
ACD/KOC (pH 5.5): 221.42
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.26
ACD/KOC (pH 7.4): 221.42
Polar Surface Area: 107 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 311.4±5.0 cm3

Click to predict properties on the Chemicalize site


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