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Methyl-4-caffeoylquinate

CAT: 1407-AB0099Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1407-AB0099Size:5 mg
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CAS Number
123372-74-7
Purity
98% (HPLC)
Molecular Formula
C17H20O9
Molecular Weight
368.335

Chemical Information

Methyl 4-caffeoylquinate

4-O-E-caffeoylquinic acid methyl ester is a quinic acid. It is functionally related to a 4-O-trans-caffeoylquinic acid.

CAS Number123372-74-7
PubChem CID71720840
IUPAC Nametrans-methyl (3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylate
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
Complexity534
SMILES
COC(=O)C1(C[C@H](C([C@@H](C1)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(13(21)8-17)26-14(22)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-21,24H,7-8H2,1H3/b5-3+/t12-,13-,15?,17?/m1/s1
InChIKey
SMFKCIHIAHWGGL-JUEQGWKHSA-N
Chemical Structure
2D Structure
2D structure of Methyl 4-caffeoylquinate
CAS: 123372-74-7
CID: 71720840
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
Complexity534
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
380810Methyl 4-caffeoylquinate
HY-N8604Methyl 4-O-caffeoylquinate
TN5844Ethyl 3,5-di-O-caffeoylquinate
OR940897-01Methyl 4-methyl-4-nitropentanoate
OR1013824-01Methyl 4- ((4-Formylphenoxy) Methyl) Benzoate
ZMA54487-01Methyl 4-[ (4-nitrophenoxy) methyl]benzoate
GRA47062-01Methyl 4-[ (4-bromophenoxy) methyl]benzoate
XPD10566-014-Methyl-4-[ (methylsulfanyl) methyl]piperidine
PC1021811-01Methyl 4- ((4-fluorophenoxy) methyl) benzoate
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