ChemSpider 2D Image | (1S,2R,3S,3'R,4R,4'R,5'S,6'R,8R)-4'-Hydroxy-1,3,3',5',6',8-hexamethyltetrahydro-6H,7H-spiro[5-oxabicyclo[2.2.2]octane-2,2'-pyran]-6,7-dione | C17H26O5

(1S,2R,3S,3'R,4R,4'R,5'S,6'R,8R)-4'-Hydroxy-1,3,3',5',6',8-hexamethyltetrahydro-6H,7H-spiro[5-oxabicyclo[2.2.2]octane-2,2'-pyran]-6,7-dione

  • Molecular FormulaC17H26O5
  • Average mass310.385 Da
  • Monoisotopic mass310.178009 Da
  • ChemSpider ID23327086

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2R,3S,3'R,4R,4'R,5'S,6'R,8R)-4'-Hydroxy-1,3,3',5',6',8-hexamethyltetrahydro-6H,7H-spiro[5-oxabicyclo[2.2.2]octane-2,2'-pyran]-6,7-dione [ACD/IUPAC Name]
Spiro[2-oxabicyclo[2.2.2]octane-5,2'-[2H]pyran]-3,8-dione, tetrahydro-4'-hydroxy-3',4,5',6,6',7-hexamethyl-, (1R,3'R,4S,4'R,5R,5'S,6S,6'R,7R)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL470260/
portentol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 484.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.4±6.0 kJ/mol
Flash Point: 174.2±22.2 °C
Index of Refraction: 1.523
Molar Refractivity: 79.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.82
ACD/KOC (pH 5.5): 228.01
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.82
ACD/KOC (pH 7.4): 228.01
Polar Surface Area: 73 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 261.1±5.0 cm3

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