ChemSpider 2D Image | (-)-irbic acid | C28H26O15

(-)-irbic acid

  • Molecular FormulaC28H26O15
  • Average mass602.497 Da
  • Monoisotopic mass602.127197 Da
  • ChemSpider ID34980569

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(-)-irbic acid
(3R,5R)-4-(2-Carboxyacetoxy)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1-hydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
(3R,5R)-4-(2-Carboxyacetoxy)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1-hydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (3R,5R)-4-(2-carboxyacétoxy)-3,5-bis{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-1-hydroxycyclohexanecarboxylique [French] [ACD/IUPAC Name]
irbic acid
Propanedioic acid, mono[(2R,6R)-4-carboxy-2,6-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4-hydroxycyclohexyl] ester [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 859.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.8±3.0 kJ/mol
Flash Point: 282.2±27.8 °C
Index of Refraction: 1.700
Molar Refractivity: 139.8±0.4 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 1.31
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 255 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 103.5±5.0 dyne/cm
Molar Volume: 361.5±5.0 cm3

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