Isosorbide Impurity 15

CAT: 1596-AR-I04138-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-I04138-02Size:25 Units

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CAS Number

13241-36-6

Molecular Formula

C6H6O4

Molecular Weight

142.11

API Name

Isosorbide

Chemical Information

(3aS,6aS)-dihydrofuro[3,2-b]furan-3,6(2H,5H)-dione

CAS Number	13241-36-6
PubChem CID	21119246
IUPAC Name	(3aS,6aS)-3a,6a-dihydrofuro[3,2-b]furan-3,6-dione
Molecular Formula	C6H6O4
Molecular Weight	142.11
XLogP	-0.7
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	10
Formal Charge	0
Complexity	176

SMILES

C1C(=O)[C@@H]2[C@H](O1)C(=O)CO2

InChI

InChI=1S/C6H6O4/c7-3-1-9-6-4(8)2-10-5(3)6/h5-6H,1-2H2/t5-,6-/m1/s1

InChIKey

WDUVHBUZEIBPBR-PHDIDXHHSA-N

Chemical Structure

2D Structure

CAS: 13241-36-6

CID: 21119246

Formula: C6H6O4

MW: 142.11

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	142.11
XLogP3	-0.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	142.02660867
Monoisotopic Mass	142.02660867
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	176
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