ChemSpider 2D Image | Octadecyl [(2R,4R,6R)-4-hydroxy-11-oxo-1,7-dioxadispiro[5.1.5.2]pentadeca-9,12-dien-2-yl]acetate | C33H54O6

Octadecyl [(2R,4R,6R)-4-hydroxy-11-oxo-1,7-dioxadispiro[5.1.5.2]pentadeca-9,12-dien-2-yl]acetate

  • Molecular FormulaC33H54O6
  • Average mass546.778 Da
  • Monoisotopic mass546.392029 Da
  • ChemSpider ID24709817

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(2R,4R,6R)-4-Hydroxy-11-oxo-1,7-dioxadispiro[5.1.5.2]pentadéca-9,12-dién-2-yl]acétate d'octadécyle [French] [ACD/IUPAC Name]
1,7-Dioxadispiro[5.1.5.2]pentadeca-9,12-diene-2-acetic acid, 4-hydroxy-11-oxo-, octadecyl ester, (2R,4R,6R)- [ACD/Index Name]
Octadecyl [(2R,4R,6R)-4-hydroxy-11-oxo-1,7-dioxadispiro[5.1.5.2]pentadeca-9,12-dien-2-yl]acetate [ACD/IUPAC Name]
Octadecyl-[(2R,4R,6R)-4-hydroxy-11-oxo-1,7-dioxadispiro[5.1.5.2]pentadeca-9,12-dien-2-yl]acetat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL504388/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 667.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.2±6.0 kJ/mol
Flash Point: 202.9±25.0 °C
Index of Refraction: 1.523
Molar Refractivity: 155.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 2
ACD/LogP: 9.06
ACD/LogD (pH 5.5): 8.88
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1602440.88
ACD/LogD (pH 7.4): 8.88
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1602440.88
Polar Surface Area: 82 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 508.8±5.0 cm3

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