ChemSpider 2D Image | (2E,4R,5S)-5-({(2E,4R,5S)-5-{[(3R)-3-Hydroxybutanoyl]oxy}-4-[(4-methoxybenzyl)oxy]-2-hexenoyl}oxy)-4-[(4-methoxybenzyl)oxy]-2-hexenoic acid | C32H40O11

(2E,4R,5S)-5-({(2E,4R,5S)-5-{[(3R)-3-Hydroxybutanoyl]oxy}-4-[(4-methoxybenzyl)oxy]-2-hexenoyl}oxy)-4-[(4-methoxybenzyl)oxy]-2-hexenoic acid

  • Molecular FormulaC32H40O11
  • Average mass600.653 Da
  • Monoisotopic mass600.257080 Da
  • ChemSpider ID9653753

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2E,4R,5S)-5-({(2E,4R,5S)-5-{[(3R)-3-Hydroxybutanoyl]oxy}-4-[(4-methoxybenzyl)oxy]-2-hexenoyl}oxy)-4-[(4-methoxybenzyl)oxy]-2-hexenoic acid [ACD/IUPAC Name]
(2E,4R,5S)-5-({(2E,4R,5S)-5-{[(3R)-3-Hydroxybutanoyl]oxy}-4-[(4-methoxybenzyl)oxy]-2-hexenoyl}oxy)-4-[(4-methoxybenzyl)oxy]-2-hexensäure [German] [ACD/IUPAC Name]
2-Hexenoic acid, 5-[(3R)-3-hydroxy-1-oxobutoxy]-4-[(4-methoxyphenyl)methoxy]-, (1S,2R,3E)-4-carboxy-2-[(4-methoxyphenyl)methoxy]-1-methyl-3-buten-1-yl ester, (2E,4R,5S)- [ACD/Index Name]
Acide (2E,4R,5S)-5-({(2E,4R,5S)-5-{[(3R)-3-hydroxybutanoyl]oxy}-4-[(4-méthoxybenzyl)oxy]-2-hexenoyl}oxy)-4-[(4-méthoxybenzyl)oxy]-2-hexénoïque [French] [ACD/IUPAC 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: 734.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.5±3.0 kJ/mol
Flash Point: 228.8±26.4 °C
Index of Refraction: 1.549
Molar Refractivity: 157.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 69.22
ACD/KOC (pH 5.5): 303.10
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 5.13
Polar Surface Area: 147 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 496.0±3.0 cm3

Click to predict properties on the Chemicalize site


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