Glucocaffeic acid

CAT: 0127-BUP24030-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP24030-01Size:1 mg

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CAS Number

17093-82-2

Synonyms

Caffeic acid 4-O-glucopyranoside

Purity

≥98%

Smiles

O ([C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O) C2=C (O) C=C (C=CC (O) =O) C=C2

Chemical Information

Glucocaffeic acid

Glucocaffeic acid is a glycoside.

CAS Number	17093-82-2
PubChem CID	6148082
IUPAC Name	(E)-3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
Molecular Formula	C15H18O9
Molecular Weight	342.30
XLogP	-1.4
Topological Polar Surface Area	157
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Heavy Atom Count	24
Formal Charge	0
Complexity	454

SMILES

C1=CC(=C(C=C1/C=C/C(=O)O)O)OC2C(C(C(C(O2)CO)O)O)O

InChI

InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+

InChIKey

OHEYCHKLBCPRLZ-DUXPYHPUSA-N

Chemical Structure

2D Structure

CAS: 17093-82-2

CID: 6148082

Formula: C15H18O9

MW: 342.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	342.30
XLogP3	-1.4
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	342.09508215
Monoisotopic Mass	342.09508215
Topological Polar Surface Area	157 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	454
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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BIPG1004-01	Acid-PEG2-SS-PEG2-Acid
BIPG1007-01	Acid-PEG6-SS-PEG6-Acid
BIPG1005-01	Acid-PEG3-SS-PEG3-Acid
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BIPG1006-01	Acid-PEG4-S-S-PEG4-Acid
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Catalog	Name
GTR19242998-01	Glucocaffeic acid
MBS6083807-01	Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
L2500-01	Lipoic Acid (Thioctic Acid, (±) -α-Lipoic Acid)
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MBS641082-01	Lipoic Acid (Thioctic Acid, Alpha Lipoic Acid)
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MBS6036559-01	a-Lipoic Acid (Thioctic Acid)
MBS651473-01	Ambuic acid ((+)-Ambuic acid)
P0320-01	Polyinosinic Acid-Polycytidylic Acid