Isosorbide Impurity 2

CAT: 1596-AR-I01911-04Size: 100 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-I01911-04Size:100 Units

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CAS Number

110627-22-0

Synonyms

(3R,3aS,6aS) -6-oxohexahydrofuro[3,2-b]furan-3-ylnitrate

Molecular Formula

C6H7NO6

Molecular Weight

189.12

API Name

Isosorbide

Chemical Information

Isosorbide Dinitrate Impurity 11

CAS Number	110627-22-0
PubChem CID	176485408
IUPAC Name	[(3R,3aS,6aS)-6-oxo-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate
Molecular Formula	C6H7NO6
Molecular Weight	189.12
XLogP	-0.2
Topological Polar Surface Area	90.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	248

SMILES

C1[C@H]([C@@H]2[C@H](O1)C(=O)CO2)O[N+](=O)[O-]

InChI

InChI=1S/C6H7NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h4-6H,1-2H2/t4-,5-,6-/m1/s1

InChIKey

IZNPVTQRZXXYJB-HSUXUTPPSA-N

Chemical Structure

2D Structure

CAS: 110627-22-0

CID: 176485408

Formula: C6H7NO6

MW: 189.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	189.12
XLogP3	-0.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	189.02733694
Monoisotopic Mass	189.02733694
Topological Polar Surface Area	90.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	248
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes