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Molecule
Methyl 1-C-[4-Chloro-3-[(4-Ethoxyphenyl)Methyl]Phenyl]-Α-D-Glucopyranoside
CAS: 714269-57-5 · C22H27ClO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 714269-57-5
- Molecular Formula
- C22H27ClO7
- Molecular Mass
- 438.90 g/mol
Identifiers
CAS Registry Number
714269-57-5
SMILES
CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChI Key
GKTWLVVOULBRDU-BDHVOXNPSA-N
InChI
InChI=1S/C22H27ClO7/c1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(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
Names and Synonyms
- Methyl 1-C-[4-Chloro-3-[(4-Ethoxyphenyl)Methyl]Phenyl]-Α-D-Glucopyranoside Synonym
- α-D-Glucopyranoside, methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]- Synonym
- Methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-α-D-glucopyranoside Synonym
- (2S,3R,4S,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol Synonym
- Methoxy Dapagliflozin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 438.90 g/mol | CAS Common Chemistry |
| 438.904 g/mol | RDKit | |
| 438.901 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1CC2=CC=C(OCC)C=C2)C3(OC)OC(CO)C(O)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C22H27ClO7/c1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(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 | CAS Common Chemistry |
| InChI Key | InChIKey=GKTWLVVOULBRDU-BDHVOXNPSA-N | CAS Common Chemistry |
| Name | Methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-α-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 108.61000000000001 Ų | RDKit |
| 108.61 Ų | RDKit | |
| LogP | 1.6024999999999994 | RDKit |
| 1.6025 | RDKit | |
| Molar Refractivity | 110.53520000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 438.14453088399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 438.90 g/mol. Edit any field — others recompute live.
