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Methyl 1-C-[4-Chloro-3-[(4-Ethoxyphenyl)Methyl]Phenyl]-Α-D-Glucopyranoside
CAS: 714269-57-5 | C22H27ClO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
714269-57-5
Molecular Formula:
C22H27ClO7
Molecular Mass:
438.90 g/mol
Names and Synonyms:
Methyl 1-C-[4-Chloro-3-[(4-Ethoxyphenyl)Methyl]Phenyl]-Α-D-Glucopyranoside
α-D-Glucopyranoside, methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-
Methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-α-D-glucopyranoside
(2S,3R,4S,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol
Methoxy Dapagliflozin
Identifiers:
SMILES:
CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
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
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 |
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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 | 438.90 g/mol | CAS Common Chemistry |
| 438.904 g/mol | RDKit | |
| 438.14453088399995 g/mol | RDKit | |
| 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 |
| LogP | 1.6024999999999994 | RDKit |
| Molar Refractivity | 110.53520000000003 | RDKit |
