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(1S)-1,5-Anhydro-1-C-[4-Chloro-3-[(4-Ethoxyphenyl)Methyl]Phenyl]-D-Glucitol (S)-Propane-1,2-Diol (1:1) Monohydrate
CAS: 960404-48-2 | C24H35ClO9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
960404-48-2
Molecular Formula:
C24H35ClO9
Molecular Mass:
502.99 g/mol
Names and Synonyms:
(1S)-1,5-Anhydro-1-C-[4-Chloro-3-[(4-Ethoxyphenyl)Methyl]Phenyl]-D-Glucitol (S)-Propane-1,2-Diol (1:1) Monohydrate
D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-, (1S)-, compd. with (2S)-1,2-propanediol, hydrate (1:1:1)
D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-, (1S)-, compd. with (2S)-1,2-propanediol (1:1), monohydrate
(1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol (S)-propane-1,2-diol (1:1) monohydrate
Dapagliflozin (S)-propylene glycol hydrate
Edistride
Farxiga
Dapagliflozin propanediol monohydrate
Forxiga
Identifiers:
SMILES:
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.C[C@H](O)CO.O
InChI:
InChI=1S/C21H25ClO6.C3H8O2.H2O/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;1-3(5)2-4;/h3-8,10,17-21,23-26H,2,9,11H2,1H3;3-5H,2H2,1H3;1H2/t17-,18-,19+,20-,21+;3-;/m10./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 502.99 g/mol | CAS Common Chemistry |
| 502.98800000000017 g/mol | RDKit | |
| 502.1969603799999 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C=C1CC2=CC=C(OCC)C=C2)C3OC(CO)C(O)C(O)C3O.O.OCC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H25ClO6.C3H8O2.H2O/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;1-3(5)2-4;/h3-8,10,17-21,23-26H,2,9,11H2,1H3;3-5H,2H2,1H3;1H2/t17-,18-,19+,20-,21+;3-;/m10./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GOADIQFWSVMMRJ-UPGAGZFNSA-N | CAS Common Chemistry |
| Name | (1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol (S)-propane-1,2-diol (1:1) monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 171.34 Ų | RDKit |
| LogP | 0.37919999999999937 | RDKit |
| Molar Refractivity | 126.96960000000003 | RDKit |
