Isosorbide Impurity 3

CAT: 1596-AR-I04148-06Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-I04148-06Size:250 Units

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CAS Number

13042-38-1

Synonyms

(3R,3aR,6S,6aR) -hexahydrofuro[3,2-b]furan-3,6-diyl diacetate

Molecular Formula

C10H14O6

Molecular Weight

230.22

API Name

Isosorbide

Chemical Information

(3R,3aR,6S,6aR)-Hexahydrofuro[3,2-b]furan-3,6-diyl diacetate

CAS Number	13042-38-1
PubChem CID	11770257
IUPAC Name	[(3S,3aR,6R,6aR)-6-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
Molecular Formula	C10H14O6
Molecular Weight	230.21
XLogP	0.5
Topological Polar Surface Area	71.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	16
Formal Charge	0
Complexity	272

SMILES

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

InChI

InChI=1S/C10H14O6/c1-5(11)15-7-3-13-10-8(16-6(2)12)4-14-9(7)10/h7-10H,3-4H2,1-2H3/t7-,8+,9-,10-/m1/s1

InChIKey

NEZQWZBCEHOWJS-UTINFBMNSA-N

Chemical Structure

2D Structure

CAS: 13042-38-1

CID: 11770257

Formula: C10H14O6

MW: 230.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	230.21
XLogP3	0.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	230.07903816
Monoisotopic Mass	230.07903816
Topological Polar Surface Area	71.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	272
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