Isosorbide Impurity 1

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CAT#:1596-AR-I01910-06Size:250 Units

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CAS Number

39813-48-4

Synonyms

(3S,3aR,6R,6aS) -6- (nitrooxy) hexahydrofuro[3,2-b]furan-3-ylacetate; Furan-3-yl Acetate, (3S,3aR,6R,6aS) -6- (nitrooxy) hexahydrofuro[3,2-b]

Molecular Formula

C8H11NO7

Molecular Weight

233.18

API Name

Isosorbide

Chemical Information

(3S,3aR,6R,6aS)-6-(Nitrooxy)hexahydrofuro[3,2-b]furan-3-yl acetate

CAS Number	39813-48-4
PubChem CID	11183884
IUPAC Name	[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
Molecular Formula	C8H11NO7
Molecular Weight	233.18
XLogP	0.9
Topological Polar Surface Area	99.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	16
Formal Charge	0
Complexity	301

SMILES

CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]

InChI

InChI=1S/C8H11NO7/c1-4(10)15-5-2-13-8-6(16-9(11)12)3-14-7(5)8/h5-8H,2-3H2,1H3/t5-,6+,7+,8+/m0/s1

InChIKey

RFCPWRHGGSRYGX-LXGUWJNJSA-N

Chemical Structure

2D Structure

CAS: 39813-48-4

CID: 11183884

Formula: C8H11NO7

MW: 233.18

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	233.18
XLogP3	0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	233.05355169
Monoisotopic Mass	233.05355169
Topological Polar Surface Area	99.8 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	301
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