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5-Feruloylquinic acid

CAT: 0127-BUP00698-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00698-01Size:1 mg
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CAS Number
40242-06-6
Synonyms
5-O-Feruloylquinic acid, 5-FQA
Purity
=98%
Smiles
COc1cc(\C=C\C(=O)O[C@@H]2C[C@](O)(C[C@@H](O)[C@@H]2O)C(O)=O)ccc1O
Storage Conditions
Store at 2-8°C

Chemical Information

3-Feruloylquinic acid

3-Feruloylquinic acid is a quinic acid.

CAS Number40242-06-6
PubChem CID10133609
IUPAC Name(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Molecular FormulaC17H20O9
Molecular Weight368.3
XLogP-0.1
Topological Polar Surface Area154
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count26
Formal Charge0
Complexity548
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O
InChI
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15+,17-/m1/s1
InChIKey
RAGZUCNPTLULOL-KQJPBSFVSA-N
Chemical Structure
2D Structure
2D structure of 3-Feruloylquinic acid
CAS: 40242-06-6
CID: 10133609
Formula: C17H20O9
MW: 368.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight368.3
XLogP3-0.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass368.11073221
Monoisotopic Mass368.11073221
Topological Polar Surface Area154 Ų
Heavy Atom Count26
Formal Charge0
Complexity548
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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