ChemSpider 2D Image | (1R,3R,4R,5R)-4-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylic acid | C16H18O9

(1R,3R,4R,5R)-4-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylic acid

  • Molecular FormulaC16H18O9
  • Average mass354.309 Da
  • Monoisotopic mass354.095093 Da
  • ChemSpider ID31129889

  • 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

(1R,3R,4R,5R)-4-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,3,5-trihydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1R,3R,4R,5R)-4-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1R,3R,4R,5R)-4-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,3,5-trihydroxy-, (1α,3α,4β,5β)- [ACD/Index Name]
(1S,3R,4S,5R)-4-((3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid
905-99-7 [RN]
BS-17821
Cryptochlorogenic acid
MFCD10566638 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 694.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 256.8±25.0 °C
Index of Refraction: 1.690
Molar Refractivity: 82.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.97
ACD/LogD (pH 5.5): -2.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 102.0±5.0 dyne/cm
Molar Volume: 214.5±5.0 cm3

Click to predict properties on the Chemicalize site


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