CAS 119736-16-2

1 2D Structure

CAS 119736-16-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-oxo-3-phenylmethoxypyran-2-carboxylic acid

2.1.2 InChI

InChI=1S/C13H10O5/c14-10-6-7-17-12(13(15)16)11(10)18-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16)

2.1.3 InChI Key

KJSJBKBZMGSIPT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)COC2=C(OC=CC2=O)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 119736-16-2

2. 4-oxo-3-phenylmethoxypyran-2-carboxylic Acid

3. 4-oxo-3-[(phenylmethyl)oxy]-4h-pyran-2-carboxylic Acid

4. Mfcd22741607

5. 4h-pyran-2-carboxylic Acid, 4-oxo-3-(phenylmethoxy)-

6. Bpca

7. Schembl86223

8. 4-oxo-3-(phenylmethoxy)-4h-pyran-2-carboxylic Acid

9. Schembl3308907

10. Amy12435

11. Akos025289751

12. Zinc113083939

13. Pb39837

14. Ac-28740

15. As-51745

16. Da-24987

17. Sy232339

18. Cs-0051716

19. Ft-0731417

20. 3-benzyloxy-4-oxo-4h-pyran-2-carboxylic Acid

21. P13425

22. 3-(benzyloxy)-4-oxo-4h-pyran-2-carboxylicacid

23. A858085

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₀O₅
Molecular Weight	246.21 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	246.05282342 g/mol
Monoisotopic Mass	246.05282342 g/mol
Topological Polar Surface Area	72.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	402
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS 119736-16-2

Chemistry

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