ChemSpider 2D Image | {(2R,6S)-6-[(1R)-2-Methyl-2-cyclohexen-1-yl]-3-oxo-3,6-dihydro-2H-pyran-2-yl}methyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate | C35H48O4

{(2R,6S)-6-[(1R)-2-Methyl-2-cyclohexen-1-yl]-3-oxo-3,6-dihydro-2H-pyran-2-yl}methyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate

  • Molecular FormulaC35H48O4
  • Average mass532.753 Da
  • Monoisotopic mass532.355286 Da
  • ChemSpider ID23232825

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaénoate de {(2R,6S)-6-[(1R)-2-méthyl-2-cyclohexén-1-yl]-3-oxo-3,6-dihydro-2H-pyran-2-yl}méthyle [French] [ACD/IUPAC Name]
{(2R,6S)-6-[(1R)-2-Methyl-2-cyclohexen-1-yl]-3-oxo-3,6-dihydro-2H-pyran-2-yl}methyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate [ACD/IUPAC Name]
{(2R,6S)-6-[(1R)-2-Methyl-2-cyclohexen-1-yl]-3-oxo-3,6-dihydro-2H-pyran-2-yl}methyl-(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoat [German] [ACD/IUPAC Name]
4,7,10,13,16,19-Docosahexaenoic acid, [(2R,6S)-3,6-dihydro-6-[(1R)-2-methyl-2-cyclohexen-1-yl]-3-oxo-2H-pyran-2-yl]methyl ester, (4Z,7Z,10Z,13Z,16Z,19Z)- [ACD/Index Name]
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosa-4,7,10,13,16,19-hexaenoic acid (2R,6S)-6-(2-methyl-cyclohex-2-enyl)-3-oxo-3,6-dihydro-2H-pyran-2-ylmethyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL349199/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 631.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 259.5±31.5 °C
Index of Refraction: 1.530
Molar Refractivity: 163.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 9.35
ACD/LogD (pH 5.5): 8.36
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 846114.63
ACD/LogD (pH 7.4): 8.36
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 846114.63
Polar Surface Area: 53 Å2
Polarizability: 64.7±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 528.1±3.0 cm3

Click to predict properties on the Chemicalize site


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