ChemSpider 2D Image | (5S)-3-({6-[(7R)-7-Hydroxy-7-{(2R,5R)-5-[(1R)-1-hydroxytridecyl]tetrahydro-2-furanyl}-2-oxoheptyl]tetrahydro-2H-pyran-2-yl}methyl)-5-methyl-2(5H)-furanone | C35H60O7

(5S)-3-({6-[(7R)-7-Hydroxy-7-{(2R,5R)-5-[(1R)-1-hydroxytridecyl]tetrahydro-2-furanyl}-2-oxoheptyl]tetrahydro-2H-pyran-2-yl}methyl)-5-methyl-2(5H)-furanone

  • Molecular FormulaC35H60O7
  • Average mass592.847 Da
  • Monoisotopic mass592.433899 Da
  • ChemSpider ID8802648

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(5S)-3-({6-[(7R)-7-Hydroxy-7-{(2R,5R)-5-[(1R)-1-hydroxytridecyl]tetrahydro-2-furanyl}-2-oxoheptyl]tetrahydro-2H-pyran-2-yl}methyl)-5-methyl-2(5H)-furanon [German] [ACD/IUPAC Name]
(5S)-3-({6-[(7R)-7-Hydroxy-7-{(2R,5R)-5-[(1R)-1-hydroxytridecyl]tetrahydro-2-furanyl}-2-oxoheptyl]tetrahydro-2H-pyran-2-yl}methyl)-5-methyl-2(5H)-furanone [ACD/IUPAC Name]
(5S)-3-({6-[(7R)-7-Hydroxy-7-{(2R,5R)-5-[(1R)-1-hydroxytridécyl]tétrahydro-2-furanyl}-2-oxoheptyl]tétrahydro-2H-pyran-2-yl}méthyl)-5-méthyl-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 5-methyl-3-[[tetrahydro-6-[(7R)-7-hydroxy-2-oxo-7-[(2R,5R)-tetrahydro-5-[(1R)-1-hydroxytridecyl]-2-furanyl]heptyl]-2H-pyran-2-yl]methyl]-, (5S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 742.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.7±6.0 kJ/mol
Flash Point: 224.7±20.8 °C
Index of Refraction: 1.501
Molar Refractivity: 165.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 2
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 7.08
ACD/BCF (pH 5.5): 142005.48
ACD/KOC (pH 5.5): 169666.89
ACD/LogD (pH 7.4): 7.08
ACD/BCF (pH 7.4): 142005.48
ACD/KOC (pH 7.4): 169666.89
Polar Surface Area: 102 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 561.9±3.0 cm3

Click to predict properties on the Chemicalize site


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