ChemSpider 2D Image | 3-O-palmitoyl-(+)-catechin | C31H44O7

3-O-palmitoyl-(+)-catechin

  • Molecular FormulaC31H44O7
  • Average mass528.677 Da
  • Monoisotopic mass528.308716 Da
  • ChemSpider ID137124

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3S)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl palmitate [ACD/IUPAC Name]
(2R,3S)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-ylpalmitat [German] [ACD/IUPAC Name]
275-739-7 [EINECS]
3-O-palmitoyl-(+)-catechin
71634-82-7 [RN]
Hexadecanoic acid, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester [ACD/Index Name]
Palmitate de (2R,3S)-2-(3,4-dihydroxyphényl)-5,7-dihydroxy-3,4-dihydro-2H-chromén-3-yle [French] [ACD/IUPAC Name]
(2R,3S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-YL HEXADECANOATE
(2R,3S)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl palmitate
(2R-trans)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl palmitate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 694.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 219.4±25.0 °C
Index of Refraction: 1.588
Molar Refractivity: 147.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 8.75
ACD/LogD (pH 5.5): 8.72
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1325947.00
ACD/LogD (pH 7.4): 8.71
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1289658.13
Polar Surface Area: 116 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 437.1±5.0 cm3

Click to predict properties on the Chemicalize site


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