CAS 461432-25-7

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Also known as: 461432-25-7, Dapagliflozin tetraacetate, [(2r,3r,4r,5s,6s)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate, (1s)-1,5-anhydro-1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-d-glucitol tetraacetate, (1s)-2,3,4,6-tetra-o-acetyl-1,5-anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-d-glucitol, (1s)-2,3,4,6-tetra-o-acetyl-1,5-anhydro-1-(4-chloro-3-(4-ethoxybenzyl)phenyl)-d-glucitol

Molecular Formula

C₂₉H₃₃ClO₁₀

Molecular Weight

577.0 g/mol

InChI Key

DKOQYKRDCDCNOR-ZCCUTQAASA-N

1 2D Structure

CAS 461432-25-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate

2.1.2 InChI

InChI=1S/C29H33ClO10/c1-6-35-23-10-7-20(8-11-23)13-22-14-21(9-12-24(22)30)26-28(38-18(4)33)29(39-19(5)34)27(37-17(3)32)25(40-26)15-36-16(2)31/h7-12,14,25-29H,6,13,15H2,1-5H3/t25-,26+,27-,28+,29+/m1/s1

2.1.3 InChI Key

DKOQYKRDCDCNOR-ZCCUTQAASA-N

2.1.4 Canonical SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)Cl

2.1.5 Isomeric SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 461432-25-7

2. Dapagliflozin Tetraacetate

3. [(2r,3r,4r,5s,6s)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl Acetate

4. (1s)-1,5-anhydro-1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-d-glucitol Tetraacetate

5. (1s)-2,3,4,6-tetra-o-acetyl-1,5-anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-d-glucitol

6. (1s)-2,3,4,6-tetra-o-acetyl-1,5-anhydro-1-(4-chloro-3-(4-ethoxybenzyl)phenyl)-d-glucitol

7. (2r,3r,4r,5s,6s)-2-(acetoxymethyl)-6-(4-chloro-3-(4-ethoxybenzyl)-phenyl)tetrahydro-2h-pyran-3,4,5-triyl Triacetate

8. Dapagliflozin Tetraacetate ([(2r,3r,4r,5s,6s)-3,4,5-triacetoxy-6-[4-chloro-3-(4-ethoxybenzyl)phenyl]tetrahydropyran-2-yl]methyl Acetate)

9. Mfcd22494949

10. Cid 10415783

11. Ec 930-010-9

12. Schembl208112

13. Dtxsid50439487

14. Amy16480

15. Akos015999910

16. Zinc100022448

17. Ac-30644

18. Ds-17942

19. Cs-0009472

20. F11505

21. A897845

22. (1s)-1,5-anhydro-1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-d-glucitol Tetraacetate;(2r,3r,4r,5s,6s)-2-(acetoxymethyl)-6-[4-chloro-3-(4-ethoxybenzyl)phenyl]tetrahydropyran-3,4,5-triyl Triacetate

23. (2r,3r,4r,5s,6s)-2-(acetoxymethyl)-6-(4-chloro-3-(4-ethoxybenzyl)phenyl)tetrahydro-2h-pyran-3,4,5-triyltriacetate

24. Acetic Acid (2r,3r,4r,5s,6s)-3,4,5-triacetoxy-6-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-tetrahydro-pyran-2-ylmethyl Ester

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₃ClO₁₀
Molecular Weight	577.0 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	14
Exact Mass	576.1762249 g/mol
Monoisotopic Mass	576.1762249 g/mol
Topological Polar Surface Area	124 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	873
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