Isosorbide Impurity 10

CAT: 1596-AR-I04152-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-I04152-02Size:25 Units

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CAS Number

13042-39-2

Synonyms

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

Molecular Formula

C8H12O5

Molecular Weight

188.18

API Name

Isosorbide

Chemical Information

Isosorbide 2-acetate

CAS Number	13042-39-2
PubChem CID	10856233
IUPAC Name	[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
Molecular Formula	C8H12O5
Molecular Weight	188.18
XLogP	-0.8
Topological Polar Surface Area	65
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	217

SMILES

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

InChI

InChI=1S/C8H12O5/c1-4(9)13-6-3-12-7-5(10)2-11-8(6)7/h5-8,10H,2-3H2,1H3/t5-,6+,7-,8-/m1/s1

InChIKey

ASUQMWUAFHPXOG-ULAWRXDQSA-N

Chemical Structure

2D Structure

CAS: 13042-39-2

CID: 10856233

Formula: C8H12O5

MW: 188.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	188.18
XLogP3	-0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	188.06847348
Monoisotopic Mass	188.06847348
Topological Polar Surface Area	65 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	217
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