A-isosaccharinic acid

CAT: 1596-AR-G01987-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-G01987-01Size:10 Units

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CAS Number

1518-54-3

Molecular Formula

C6H12O6

Molecular Weight

180.16

API Name

Galactose

Chemical Information

Isosaccharinic acid

CAS Number	1518-54-3
PubChem CID	23617516
IUPAC Name	(2S,4S)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid
Molecular Formula	C6H12O6
Molecular Weight	180.16
XLogP	-2.6
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	12
Formal Charge	0
Complexity	158

SMILES

C([C@@H](CO)O)[C@](CO)(C(=O)O)O

InChI

InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11)/t4-,6-/m0/s1

InChIKey

SGOVJIDEXZEOTB-NJGYIYPDSA-N

Chemical Structure

2D Structure

CAS: 1518-54-3

CID: 23617516

Formula: C6H12O6

MW: 180.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.16
XLogP3	-2.6
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	180.06338810
Monoisotopic Mass	180.06338810
Topological Polar Surface Area	118 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	158
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)

Catalog	Name
MI08218-01	Isosaccharinic acid
293769-01	Isosaccharinic acid-1,4-lactone
OR1071368-01	Acid-apeg6-acid
MBS6083807-01	Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
L2500-01	Lipoic Acid (Thioctic Acid, (±) -α-Lipoic Acid)
041005	Cacodylic Acid (dimethylarsonic acid, dimethylarsinic acid)
MBS641082-01	Lipoic Acid (Thioctic Acid, Alpha Lipoic Acid)
O8099-01	Oxalacetic Acid (Oxaloacetic acid)
275335-01	Ethylenediaminediacetic acid dipropionic acid
MBS6036559-01	a-Lipoic Acid (Thioctic Acid)