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1-Methoxy Empagliflozin

CAT: 0572-TRC-M462670-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M462670-50MGSize:50 mg
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CAS Number
2781890-39-7
Synonyms
2-(4-chloro-3-(4-((tetrahydrofuran-3-yl)oxy)benzyl)phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol
Hazard Statement
No Data Available
Smiles
CO[C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2
Molecular Weight
480.94
InChI
InChI=1S/C24H29ClO8/c1-30-24(23(29)22(28)21(27)20(12-26)33-24)16-4-7-19(25)15(11-16)10-14-2-5-17(6-3-14)32-18-8-9-31-13-18/h2-7,11,18,20-23,26-29H,8-10,12-13H2,1H3/t18-,20+,21+,22-,23+,24+/m0/s1
Additionnal Information
IUPAC name: (2R,3R,4S,5S,6R)-2-[4-chloro-3-[[4-[(3S)-tetrahydrofuran-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3,4,5-triol

Chemical Information

(2R,3R,4S,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CAS Number2781890-39-7
PubChem CID170902652
IUPAC Name(2R,3R,4S,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
Molecular FormulaC24H29ClO8
Molecular Weight480.9
XLogP1.8
Topological Polar Surface Area118
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity617
SMILES
CO[C@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)O[C@H]4CCOC4
InChI
InChI=1S/C24H29ClO8/c1-30-24(23(29)22(28)21(27)20(12-26)33-24)16-4-7-19(25)15(11-16)10-14-2-5-17(6-3-14)32-18-8-9-31-13-18/h2-7,11,18,20-23,26-29H,8-10,12-13H2,1H3/t18-,20+,21+,22-,23+,24+/m0/s1
InChIKey
YIVKIDWTTVMRBY-AAKJRTNSSA-N
Chemical Structure
2D Structure
2D structure of (2R,3R,4S,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CAS: 2781890-39-7
CID: 170902652
Formula: C24H29ClO8
MW: 480.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.9
XLogP31.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass480.1550956
Monoisotopic Mass480.1550956
Topological Polar Surface Area118 Ų
Heavy Atom Count33
Formal Charge0
Complexity617
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
409948-011-Methoxy Empagliflozin
AR-E09019-011-Methoxy-Empagliflozin Tetraacetoxy
AR-E08803-01Methoxy Hydroxy Empagliflozin
AR-E02351-01Empagliflozin Methoxy impurity
AR-E02318-01Methoxy analog of Empagliflozin
AR-E08861-011-Methoxy Empagliflozin (2RS Isomer)
AR-E08807-01Empagliflozin Desbromo Methoxy Impurity
AR-E01252-01Methoxy Empagliflozin Furanose (Mixture R and S)
EBC69135-011-Hydroxy empagliflozin
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