CAS 714269-57-5

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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

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 Formula	C₂₂H₂₇ClO₇
Molecular Weight	438.9 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	438.1445309 g/mol
Monoisotopic Mass	438.1445309 g/mol
Topological Polar Surface Area	109 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	530
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1