ChemSpider 2D Image | (5S)-3-[(13R)-13-{(2R,2'R,5R,5'R)-5'-[(2S,6R)-6-Hexyltetrahydro-2H-pyran-2-yl]octahydro-2,2'-bifuran-5-yl}-13-hydroxytridecyl]-5-methyl-2(5H)-furanone | C37H64O6

(5S)-3-[(13R)-13-{(2R,2'R,5R,5'R)-5'-[(2S,6R)-6-Hexyltetrahydro-2H-pyran-2-yl]octahydro-2,2'-bifuran-5-yl}-13-hydroxytridecyl]-5-methyl-2(5H)-furanone

  • Molecular FormulaC37H64O6
  • Average mass604.901 Da
  • Monoisotopic mass604.470276 Da
  • ChemSpider ID17267231
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(5S)-3-[(13R)-13-{(2R,2'R,5R,5'R)-5'-[(2S,6R)-6-Hexyltetrahydro-2H-pyran-2-yl]octahydro-2,2'-bifuran-5-yl}-13-hydroxytridecyl]-5-methyl-2(5H)-furanon [German] [ACD/IUPAC Name]
(5S)-3-[(13R)-13-{(2R,2'R,5R,5'R)-5'-[(2S,6R)-6-Hexyltetrahydro-2H-pyran-2-yl]octahydro-2,2'-bifuran-5-yl}-13-hydroxytridecyl]-5-methyl-2(5H)-furanone [ACD/IUPAC Name]
(5S)-3-[(13R)-13-{(2R,2'R,5R,5'R)-5'-[(2S,6R)-6-Hexyltétrahydro-2H-pyran-2-yl]octahydro-2,2'-bifuran-5-yl}-13-hydroxytridécyl]-5-méthyl-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 3-[(13R)-13-[(2R,2'R,5R,5'R)-5'-[(2S,6R)-6-hexyltetrahydro-2H-pyran-2-yl]octahydro[2,2'-bifuran]-5-yl]-13-hydroxytridecyl]-5-methyl-, (5S)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 710.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.7±6.0 kJ/mol
Flash Point: 210.1±20.8 °C
Index of Refraction: 1.502
Molar Refractivity: 172.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 2
ACD/LogP: 8.80
ACD/LogD (pH 5.5): 8.37
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 850222.38
ACD/LogD (pH 7.4): 8.37
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 850222.38
Polar Surface Area: 74 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 586.2±3.0 cm3

Click to predict properties on the Chemicalize site






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