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4,5-Dicaffeoylquinic acid

CAT: 0127-BUP12479-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12479-01Size:5 mg
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CAS Number
57378-72-0
Synonyms
3,4-Dicaffeoylquinic acid, Isochlorogenic acid C
Purity
=95%
Smiles
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O

Chemical Information

4,5-Dicaffeoylquinic acid

Isochlorogenic acid b is a quinic acid.

CAS Number57378-72-0
PubChem CID5281780
IUPAC Name(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
Molecular FormulaC25H24O12
Molecular Weight516.4
XLogP1.5
Topological Polar Surface Area211
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity887
SMILES
C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
InChIKey
UFCLZKMFXSILNL-PSEXTPKNSA-N
Chemical Structure
2D Structure
2D structure of 4,5-Dicaffeoylquinic acid
CAS: 57378-72-0
CID: 5281780
Formula: C25H24O12
MW: 516.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.4
XLogP31.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass516.12677620
Monoisotopic Mass516.12677620
Topological Polar Surface Area211 Ų
Heavy Atom Count37
Formal Charge0
Complexity887
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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