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Molecule
Dapagliflozin
CAS: 461432-26-8 · C21H25ClO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 461432-26-8
- Molecular Formula
- C21H25ClO6
- Molecular Mass
- 408.88 g/mol
Identifiers
CAS Registry Number
461432-26-8
SMILES
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChI Key
JVHXJTBJCFBINQ-ADAARDCZSA-N
InChI
InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1
Names and Synonyms
- Dapagliflozin Common Name
- D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-, (1S)- Synonym
- (1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol Synonym
- Dapagliflozin Synonym
- BMS 512148 Synonym
- (2S,3R,4R,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol Synonym
- (2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol Synonym
- (1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.88 g/mol | CAS Common Chemistry |
| 408.87800000000004 g/mol | RDKit | |
| 408.878 g/mol | RDKit | |
| 408.875 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1CC2=CC=C(OCC)C=C2)C3OC(CO)C(O)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JVHXJTBJCFBINQ-ADAARDCZSA-N | CAS Common Chemistry |
| Name | Dapagliflozin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 99.38000000000001 Ų | RDKit |
| 99.38 Ų | RDKit | |
| LogP | 1.8443999999999996 | RDKit |
| 1.8444 | RDKit | |
| Molar Refractivity | 104.58920000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 408.1339662 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 408.88 g/mol. Edit any field — others recompute live.
