Isosorbide Impurity 35

CAT: 1299-RM-I191935-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-I191935-02Size:25 mg

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CAS Number

1196-24-3

Synonyms

(3S,4R,5S,6R) -oxepane-3,4,5,6-tetraol/ (3R,4S,5R,6S) -oxepane-3,4,5,6-tetraol

Molecular Formula

C6H12O5

Molecular Weight

164.16

Target Alternative Name

Isosorbide

Product Name Synonym

(3S,4R,5S,6R) -oxepane-3,4,5,6-tetraol/ (3R,4S,5R,6S) -oxepane-3,4,5,6-tetraol

Chemical Information

Isosorbide Impurity 35

CAS Number	1196-24-3
PubChem CID	177836207
IUPAC Name	(3S,4R,5S,6R)-oxepane-3,4,5,6-tetrol
Molecular Formula	C6H12O5
Molecular Weight	164.16
XLogP	-2.6
Topological Polar Surface Area	90.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Heavy Atom Count	11
Formal Charge	0
Complexity	114

SMILES

C1[C@H]([C@@H]([C@@H]([C@H](CO1)O)O)O)O

InChI

InChI=1S/C6H12O5/c7-3-1-11-2-4(8)6(10)5(3)9/h3-10H,1-2H2/t3-,4+,5+,6-

InChIKey

LCIHASAGSYKLPC-GUCUJZIJSA-N

Chemical Structure

2D Structure

CAS: 1196-24-3

CID: 177836207

Formula: C6H12O5

MW: 164.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	164.16
XLogP3	-2.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	164.06847348
Monoisotopic Mass	164.06847348
Topological Polar Surface Area	90.2 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	114
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes