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Dapagliflozin Impurity 36

CAT: 1299-RM-D160736-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D160736-01Size:10 mg
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CAS Number
1830346-17-2
Synonyms
(3R,4S,5S,6R) -2- (4-chloro-3- (2-ethoxybenzyl) phenyl) -6- (hydroxymethyl) -2-methoxytetrahydro-2H-pyran-3,4,5-triol
Molecular Formula
C22H27ClO7
Molecular Weight
438.9
Target Alternative Name
Dapagliflozin
Product Name Synonym
(3R,4S,5S,6R) -2- (4-chloro-3- (2-ethoxybenzyl) phenyl) -6- (hydroxymethyl) -2-methoxytetrahydro-2H-pyran-3,4,5-triol

Chemical Information

Dapagliflozin Impurity 36
CAS Number1830346-17-2
PubChem CID163953013
IUPAC Name(3R,4S,5S,6R)-2-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
Molecular FormulaC22H27ClO7
Molecular Weight438.9
XLogP2.1
Topological Polar Surface Area109
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity538
SMILES
CCOC1=CC=CC=C1CC2=C(C=CC(=C2)C3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)Cl
InChI
InChI=1S/C22H27ClO7/c1-3-29-17-7-5-4-6-13(17)10-14-11-15(8-9-16(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22/h4-9,11,18-21,24-27H,3,10,12H2,1-2H3/t18-,19-,20+,21-,22?/m1/s1
InChIKey
SAYTYHAFSFOLPD-VEIQOZLZSA-N
Chemical Structure
2D Structure
2D structure of Dapagliflozin Impurity 36
CAS: 1830346-17-2
CID: 163953013
Formula: C22H27ClO7
MW: 438.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.9
XLogP32.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass438.1445309
Monoisotopic Mass438.1445309
Topological Polar Surface Area109 Ų
Heavy Atom Count30
Formal Charge0
Complexity538
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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