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Also known as: 137215-12-4, Odiparcil [inn], Fik1414zi8, Gsk 424323, 2h-1-benzopyran-2-one, 4-methyl-7-[(5-thio-beta-d-xylopyranosyl)oxy]-, 4-methyl-7-(((2r,3r,4s,5s)-3,4,5-trihydroxytetrahydro-2h-thiopyran-2-yl)oxy)-2h-chromen-2-one

Molecular Formula

C₁₅H₁₆O₆S

Molecular Weight

324.4 g/mol

InChI Key

JRHNIQQUVJOPQC-AQNFWKISSA-N

FDA UNII

FIK1414ZI8

1 2D Structure

Odiparcil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methyl-7-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one

2.1.2 InChI

InChI=1S/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15-/m1/s1

2.1.3 InChI Key

JRHNIQQUVJOPQC-AQNFWKISSA-N

2.1.4 Canonical SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(CS3)O)O)O

2.1.5 Isomeric SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H](CS3)O)O)O

2.2 Other Identifiers

2.2.1 UNII

FIK1414ZI8

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 137215-12-4

2. Odiparcil [inn]

3. Fik1414zi8

4. Gsk 424323

5. 2h-1-benzopyran-2-one, 4-methyl-7-[(5-thio-beta-d-xylopyranosyl)oxy]-

6. 4-methyl-7-(((2r,3r,4s,5s)-3,4,5-trihydroxytetrahydro-2h-thiopyran-2-yl)oxy)-2h-chromen-2-one

7. Odiparcil [who-dd]

8. Dsstox_cid_31428

9. Dsstox_rid_97314

10. Unii-fik1414zi8

11. Dsstox_gsid_57639

12. Schembl4515803

13. Chembl2107763

14. Dtxsid4057639

15. Tox21_113853

16. Zinc31597280

17. 4-methyl-7-[(2r,3r,4s,5s)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one

18. Db06609

19. Gsk-424323

20. Ncgc00253734-01

21. Bo167288

22. Sb 424323

23. Cas-137215-12-4

24. E98880

25. Q27278001

26. 4-methyl-7-(5-thio-beta-d-xylopyranosyloxy)-2h-chromen-2-one

27. 4-methyl-2-oxo-2h-1-benzopyran-7-yl 5-thio-beta-d-xylopyranoside

28. 2h-1-benzopyran-2-one, 4-methyl-7-[(5-thio-b-d-xylopyranosyl)oxy]-

29. 4-methyl-7-(5-thio-.beta.-d-xylopyranosyloxy)-2h-chromen-2-one

30. 7-((2r,3r,4s,5s)-tetrahydro-3,4,5-trihydroxy-2h-thiopyran-2-yloxy)-4-methyl-2h-chromen-2-one

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₆O₆S
Molecular Weight	324.4 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	324.06675940 g/mol
Monoisotopic Mass	324.06675940 g/mol
Topological Polar Surface Area	122 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	467
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1