ChemSpider 2D Image | Isochlorogenic acid B | C25H24O12

Isochlorogenic acid B

  • Molecular FormulaC25H24O12
  • Average mass516.451 Da
  • Monoisotopic mass516.126770 Da
  • ChemSpider ID28428659

  • 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

(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-4-{[(2E)-3-(3,5-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-4-{[(2E)-3-(3,5-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]
14534-61-3 [RN]
Acide (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-4-{[(2E)-3-(3,5-dihydroxyphényl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4-[[(2E)-3-(3,5-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-, (1S,3R,4R,5R)- [ACD/Index Name]
Isochlorogenic acid B
[14534-61-3] [RN]
3,4-Dicaffeoylquinic acid
3,4-Dicaffeoylquinicacid
ISOCHLOROGENIC ACID-B
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 820.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.1±3.0 kJ/mol
Flash Point: 278.5±27.8 °C
Index of Refraction: 1.719
Molar Refractivity: 123.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 0.72
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 211 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 103.9±5.0 dyne/cm
Molar Volume: 314.0±5.0 cm3

Click to predict properties on the Chemicalize site


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