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Ezetimibe Impurity 16

CAT: 1596-AR-E11021-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E11021-01Size:10 Units
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CAS Number
1618657-31-0
Synonyms
(2R,3R,6S) -6- (4-fluorophenyl) -2- (4-hydroxyphenyl) tetrahydro-2H-pyran-3-carboxylic acid
Molecular Formula
C18H17FO4
Molecular Weight
316.33
API Name
Ezetimibe

Chemical Information

Ezetimibe Impurity 45
CAS Number1618657-31-0
PubChem CID125291440
IUPAC Name(2R,3R,6S)-6-(4-fluorophenyl)-2-(4-hydroxyphenyl)oxane-3-carboxylic acid
Molecular FormulaC18H17FO4
Molecular Weight316.3
XLogP2.9
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity400
SMILES
C1C[C@H](O[C@H]([C@@H]1C(=O)O)C2=CC=C(C=C2)O)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H17FO4/c19-13-5-1-11(2-6-13)16-10-9-15(18(21)22)17(23-16)12-3-7-14(20)8-4-12/h1-8,15-17,20H,9-10H2,(H,21,22)/t15-,16+,17+/m1/s1
InChIKey
XXZJUZXKBFUPQH-IKGGRYGDSA-N
Chemical Structure
2D Structure
2D structure of Ezetimibe Impurity 45
CAS: 1618657-31-0
CID: 125291440
Formula: C18H17FO4
MW: 316.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight316.3
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass316.11108718
Monoisotopic Mass316.11108718
Topological Polar Surface Area66.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity400
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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