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Ertugliflozin Impurity 6

CAT: 1299-RM-E900006-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E900006-01Size:10 mg
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CAS Number
1298086-17-5
Synonyms
(1S,2S,3S,4R,5S) -5- (4-chloro-3- (4-hydroxybenzyl) phenyl) -1- (hydroxymethyl) -6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Molecular Formula
C20H21ClO7
Molecular Weight
408.83
Target Alternative Name
Ertugliflozin
Product Name Synonym
(1S,2S,3S,4R,5S) -5- (4-chloro-3- (4-hydroxybenzyl) phenyl) -1- (hydroxymethyl) -6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

Chemical Information

(1S,2S,3S,4R,5S)-5-[4-chloro-3-(4-hydroxy-benzyl)-phenyl]-1-hydroxymethyl-6,8-dioxa-bicyclo[3.2.1]octane-2,3,4-triol
CAS Number1298086-17-5
PubChem CID67153906
IUPAC Name(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Molecular FormulaC20H21ClO7
Molecular Weight408.8
XLogP1
Topological Polar Surface Area120
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity557
SMILES
C1[C@]2([C@H]([C@@H]([C@H]([C@@](O1)(O2)C3=CC(=C(C=C3)Cl)CC4=CC=C(C=C4)O)O)O)O)CO
InChI
InChI=1S/C20H21ClO7/c21-15-6-3-13(8-12(15)7-11-1-4-14(23)5-2-11)20-18(26)16(24)17(25)19(9-22,28-20)10-27-20/h1-6,8,16-18,22-26H,7,9-10H2/t16-,17-,18+,19-,20-/m0/s1
InChIKey
UHORDSFKUFJGMW-KNJMJIDISA-N
Chemical Structure
2D Structure
2D structure of (1S,2S,3S,4R,5S)-5-[4-chloro-3-(4-hydroxy-benzyl)-phenyl]-1-hydroxymethyl-6,8-dioxa-bicyclo[3.2.1]octane-2,3,4-triol
CAS: 1298086-17-5
CID: 67153906
Formula: C20H21ClO7
MW: 408.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.8
XLogP31
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass408.0975807
Monoisotopic Mass408.0975807
Topological Polar Surface Area120 Ų
Heavy Atom Count28
Formal Charge0
Complexity557
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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