ChemSpider 2D Image | 3-[(2,3-Di-O-acetyl-6-O-benzoyl-beta-D-galactopyranosyl)oxy]-2-hydroxypropyl (9E,12E)-9,12-hexadecadienoate | C36H52O12

3-[(2,3-Di-O-acetyl-6-O-benzoyl-β-D-galactopyranosyl)oxy]-2-hydroxypropyl (9E,12E)-9,12-hexadecadienoate

  • Molecular FormulaC36H52O12
  • Average mass676.791 Da
  • Monoisotopic mass676.345886 Da
  • ChemSpider ID10135454

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(9E,12E)-9,12-Hexadécadiénoate de 3-[(2,3-di-O-acétyl-6-O-benzoyl-β-D-galactopyranosyl)oxy]-2-hydroxypropyle [French] [ACD/IUPAC Name]
3-[(2,3-Di-O-acetyl-6-O-benzoyl-β-D-galactopyranosyl)oxy]-2-hydroxypropyl (9E,12E)-9,12-hexadecadienoate [ACD/IUPAC Name]
3-[(2,3-Di-O-acetyl-6-O-benzoyl-β-D-galactopyranosyl)oxy]-2-hydroxypropyl-(9E,12E)-9,12-hexadecadienoat [German] [ACD/IUPAC Name]
9,12-Hexadecadienoic acid, 3-[(2,3-di-O-acetyl-6-O-benzoyl-β-D-galactopyranosyl)oxy]-2-hydroxypropyl ester, (9E,12E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 747.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 221.6±26.4 °C
Index of Refraction: 1.539
Molar Refractivity: 177.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: 8.36
ACD/LogD (pH 5.5): 6.75
ACD/BCF (pH 5.5): 78827.28
ACD/KOC (pH 5.5): 111332.21
ACD/LogD (pH 7.4): 6.75
ACD/BCF (pH 7.4): 78826.50
ACD/KOC (pH 7.4): 111331.12
Polar Surface Area: 164 Å2
Polarizability: 70.3±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 566.3±5.0 cm3

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