ChemSpider 2D Image | 1-Caffeoylquinic acid | C16H18O9

1-Caffeoylquinic acid

  • Molecular FormulaC16H18O9
  • Average mass354.309 Da
  • Monoisotopic mass354.095093 Da
  • ChemSpider ID22912781
  • 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,4S,5R)-1-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3,4,5-trihydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,3R,4S,5R)-1-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3,4,5-trihydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]
(1S,3R,4S,5R)-1-{[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexanecarboxylic acid
1-Caffeoylquinic acid
928005-87-2 [RN]
Acide (1S,3R,4S,5R)-1-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-3,4,5-trihydroxycyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4,5-trihydroxy-, (1α,3α,4α,5β)- [ACD/Index Name]
[1241-87-8]
1241-87-8 [RN]
1-O-Caffeoylquinic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8WO78APH4R [DBID]
UNII:8WO78APH4R [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 636.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 234.5±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: 0.06
ACD/LogD (pH 5.5): -2.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.04
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

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