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Also known as: 714269-57-5, Methyl 1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-alpha-d-glucopyranoside, (2s,3r,4s,5s,6r)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol, (2s,3r,4s,5s,6r)-2-[4-chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3,4,5-triol, Methyl 1-c-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-alpha-d-glucopyranoside, Methyl 1-c-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-alpha-d-glucopyranoside
Molecular Formula
C22H27ClO7
Molecular Weight
438.9  g/mol
InChI Key
GKTWLVVOULBRDU-BDHVOXNPSA-N

CAS 714269-57-5
1 2D Structure

CAS 714269-57-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
2.1.2 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
2.1.3 InChI Key
GKTWLVVOULBRDU-BDHVOXNPSA-N
2.1.4 Canonical SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3(C(C(C(C(O3)CO)O)O)O)OC)Cl
2.1.5 Isomeric SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 714269-57-5

2. Methyl 1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-alpha-d-glucopyranoside

3. (2s,3r,4s,5s,6r)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

4. (2s,3r,4s,5s,6r)-2-[4-chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3,4,5-triol

5. Methyl 1-c-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-alpha-d-glucopyranoside

6. Methyl 1-c-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-alpha-d-glucopyranoside

7. Methoxy Dapagliflozin

8. Unii-bwh63g5pjq

9. Bwh63g5pjq

10. Schembl3799163

11. Dtxsid50647404

12. Amy16482

13. Mfcd27923102

14. Zinc38428909

15. Akos022175168

16. Ac-27655

17. As-47025

18. Db-109072

19. N-propargyl-1(r)-aminoindan Methanesulfonate

20. J3.497.284b

21. F11508

22. 1?-methoxy Dapagliflozin, 1?-o-methyl Dapagliflozin

23. (1r)-2,3-dihydro-n-2-propynl-1h-inden-1-amine Methanesulfonate

24. Methyl 1-(3-(4-ethoxybenzyl)-4-chlorophenyl)-alpha-d-glucopyranoside

25. Alpha-d-glucopyranoside, Methyl 1-c-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-

26. (2s,3r,4s,5s,6r)-2-(4-chloro-3-(4-ethoxybenzyl) Phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2h-pyran-3,4,5-triol

27. Methyl 1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-?-d-glucopyranoside; (2s,3r,5s,6r)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2h-pyran-3,4,5-triol

2.3 Create Date
2008-06-09
3 Chemical and Physical Properties
Molecular Weight 438.9 g/mol
Molecular Formula C22H27ClO7
XLogP32.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass438.1445309 g/mol
Monoisotopic Mass438.1445309 g/mol
Topological Polar Surface Area109 Ų
Heavy Atom Count30
Formal Charge0
Complexity530
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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