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Isochlorogenic acid C

Molecular FormulaC₂₅H₂₄O₁₂
Average mass516.451 Da
Monoisotopic mass516.126770 Da
ChemSpider ID4976335

- Double-bond stereo
- 4 of 4 defined stereocentres

More details:

Names and Synonyms
Database ID(s)

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

(1R,3R,4S,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid

(1R,3R,4S,5R)-3,4-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]

(1R,3R,4S,5R)-3,4-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]

(1R,3R,4S,5R)-3,4-Bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxycyclohexanecarboxylic acid

3,4-Dicaffeoylquinic acid

32451-88-0 [RN]

4,5-di-caffeoylquinic acid

4,5-Dicaffeoylquinic acid

4,5-di-O-caffeoylquinic acid

57378-72-0 [RN]

More...

89886-30-6 [RN]

Acide (1R,3R,4S,5R)-3,4-bis{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexanecarboxylique [French] [ACD/IUPAC Name]

Cyclohexanecarboxylic acid, 3,4-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-, (1R,3R,4S,5R)- [ACD/Index Name]

Isochlorogenic acid C

MFCD10566623 [MDL number]

(1R,3R,4S,5R)-3,4-bis(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,5-dihydroxycyclohexane-1-carboxylic acid

(1R,3R,4S,5R)-3,4-Bis((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,5-dihydroxycyclohexanecarboxylic acid

(1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]-1,5-dihydroxy-cyclohexanecarboxylic acid

(1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid

(1S,3R,4S,5R)-4-((E)-4-(3,4-Dihydroxyphenyl)-2-oxobut-3-en-1-yl)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-5-hydroxy-1-methylcyclohexanecarboxylic acid

(4S,1R,3R,5R)-3,4-Bis[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexanecarboxylic acid

[32451-88-0] [RN]

[57378-72-0] [RN]

1890131-01-7 [RN]

3,4-Bis[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexanecarboxylic acid

3,4-DCQA

3,4-Di-O-Caffeoylquinic acid

3,4-di-O-caffeoylquinicacid

4,5- two -O- coffee caffeoylquinic acid

4,5-Bis(3,4-dihydroxycinnamoyl)quinic acid

4,5-DCQA

4,5-Dicaffeoylquinic acid (CAS)

Isochlorogenic acid B

Isochlorogenic acid C(4,5)

NSC-649410

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

E57A0DKE0B [DBID]

AIDS028061 [DBID]

AIDS-028061 [DBID]

AIDS028063 [DBID]

AIDS-028063 [DBID]

NSC649410 [DBID]

UNII:E57A0DKE0B [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  140 °C (Decomposes) FooDB FDB002629
- Experimental Optical Rotation:
  
  28 FooDB FDB002629
- Experimental Solubility:
  
  10 mM in DMSO MedChem Express HY-N0058

Miscellaneous

Chemical Class:

Hydroxycinnamic acids Phenol-Explorer 520

Phenolic acids Phenol-Explorer 520

Bio Activity:

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

Density:	1.6±0.1 g/cm³
Boiling Point:	810.8±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization:	123.6±3.0 kJ/mol
Flash Point:	274.9±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:	0.89
ACD/LogD (pH 5.5):	-1.22
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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Isochlorogenic acid C

More details:

Experimental Melting Point:

Experimental Optical Rotation:

Experimental Solubility:

Chemical Class:

Bio Activity:

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