Quinic Acid

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CAT#:1596-AR-Q03800-04Size:100 Units

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CAS Number

77-95-2

Synonyms

(1α,3R,4α,5R) -1,3,4,5-Tetrahydroxycyclohexanecarboxylic Acid; D- (-) -Quinic Acid

Molecular Formula

C7H12O6

API Name

Quinic Acid

Chemical Information

Quinate

(-)-quinic acid is the ()-enantiomer of quinic acid. It is a conjugate acid of a (-)-quinate. It is an enantiomer of a (+)-quinic acid.

CAS Number	77-95-2
PubChem CID	6508
IUPAC Name	trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
Molecular Formula	C7H12O6
Molecular Weight	192.17
XLogP	-2.4
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	203

SMILES

C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O

InChI

InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1

InChIKey

AAWZDTNXLSGCEK-LNVDRNJUSA-N

Chemical Structure

2D Structure

CAS: 77-95-2

CID: 6508

Formula: C7H12O6

MW: 192.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	192.17
XLogP3	-2.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	192.06338810
Monoisotopic Mass	192.06338810
Topological Polar Surface Area	118 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	203
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-P03267-01	Pyrazinoic Acid (Pyrazinecarboxylic Acid)
AR-H01202-01	Hydroquinonesulfonic Acid (Dobesilic Acid)
AR-A05406-01	Acetic Acid Isobutyric Acid Anhydride
AR-A05407-01	Acetic Acid Butyric Acid Anhydride
AR-F09711-01	Docosanoic Acid-d3 (Behenic Acid-d3)
AR-F09706-01	Dodecanoic Acid-d2 (Lauric Acid-d2)
AR-E09459-01	9 (Z) -Eicosenoic Acid (Gadoleic Acid)
AR-P03268-01	Pyrazinoic Acid-d3 (Pyrazinecarboxylic Acid-d3)
AR-M01254-01	Mefenamic Acid Impurity D (Benzoic Acid)
AR-F09712-01	Docosanoic Acid-d4 (Behenic Acid-d4)