ChemSpider 2D Image | (1S,2S,5S,6R,7R,8S,9R,12R)-2,7-Dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-5,8,12-triyl triacetate | C21H32O9

(1S,2S,5S,6R,7R,8S,9R,12R)-2,7-Dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-5,8,12-triyl triacetate

  • Molecular FormulaC21H32O9
  • Average mass428.473 Da
  • Monoisotopic mass428.204620 Da
  • ChemSpider ID26608455

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,5S,6R,7R,8S,9R,12R)-2,7-Dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5,8,12-triyl-triacetat [German] [ACD/IUPAC Name]
(1S,2S,5S,6R,7R,8S,9R,12R)-2,7-Dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-5,8,12-triyl triacetate [ACD/IUPAC Name]
2H-3,9a-Methano-1-benzoxepin-4,5,6,9,10-pentol, octahydro-2,2,5a,9-tetramethyl-, 4,6,10-triacetate, (3R,4S,5R,5aR,6S,9S,9aS,10R)- [ACD/Index Name]
Triacétate de (1S,2S,5S,6R,7R,8S,9R,12R)-2,7-dihydroxy-2,6,10,10-tétraméthyl-11-oxatricyclo[7.2.1.01,6]dodécane-5,8,12-triyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1796010/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 504.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.1±6.0 kJ/mol
Flash Point: 165.8±23.6 °C
Index of Refraction: 1.536
Molar Refractivity: 103.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.41
ACD/KOC (pH 5.5): 352.63
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.41
ACD/KOC (pH 7.4): 352.63
Polar Surface Area: 129 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 331.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement