Products for Research Use Only
RegisterLogin

3-O-Caffeoylquinic acid methyl ester

CAT: 0127-BUP00608-01Size: 1 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0127-BUP00608-01Size:1 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
123483-19-2
Purity
=98%
Smiles
C(OC)(=O)[C@@]1(O)C[C@@H](OC(/C=C/C2=CC(O)=C(O)C=C2)=O)[C@H](O)[C@H](O)C1

Chemical Information

3-O-Caffeoylquinic acid methyl ester

3-O-caffeoylquinic acid methyl ester is a quinic acid.

CAS Number123483-19-2
PubChem CID6476139
IUPAC Namemethyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-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
Complexity548
SMILES
COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O
InChI
InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1
InChIKey
MZNIJRAPCCELQX-AWOKGZDASA-N
Chemical Structure
2D Structure
2D structure of 3-O-Caffeoylquinic acid methyl ester
CAS: 123483-19-2
CID: 6476139
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

Related Products

CatalogName
BUP05422-013-Feruloyl-4-caffeoylquinic acid
BUP03678-011-Caffeoylquinic acid
OR97488-015-o-Tolyl-isoxazole-3-carboxylic acid methyl ester
OR923285-013-Cyanopropionic acid methyl ester
OR1094996-013-Dibenzofurancarboxylic acid, methyl ester
OR3463813-Cyanobenzimidic acid methyl ester
OR9554533-Hydroxycinnamic acid methyl ester
OR302409-016-Methyl-3-piperidinecarboxylic acid methyl ester
OR87113-013-Benzofurancarboxylic acid, 2-methyl-, methyl ester
OR73438-015-Methyl-3-oxohexanoic acid methyl ester

Alternative Products

CatalogName
HY-N4168-013-O-Caffeoylquinic acid methyl ester
C8658-505-O-Caffeoylquinic acid methyl ester
MBS57614623,5-Di-O-caffeoylquinic acid methyl ester
MBS57614453,4-Di-O-caffeoylquinic acid methyl ester
TN30104,5-Di-O-caffeoylquinic acid methyl ester

Popular Products