CAS 1246616-66-9

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dimethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate

2.1.2 InChI

InChI=1S/C16H14O7/c1-20-15(18)11-9-23-14(16(19)21-2)13(12(11)17)22-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

2.1.3 InChI Key

REVROVKRCYLCAT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=COC(=C(C1=O)OCC2=CC=CC=C2)C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1246616-66-9

2. Dimethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate

3. 4-oxo-3-(phenylmethoxy)-4h-pyran-2,5-dicarboxylic Acid 2,5-dimethyl Ester

4. 4h-pyran-2,5-dicarboxylic Acid, 4-oxo-3-(phenylmethoxy)-, 2,5-dimethyl Ester

5. Schembl2126483

6. Amy30047

7. Mfcd28128927

8. Akos027323535

9. Zinc118098611

10. Ac-30858

11. Da-34813

12. Ds-11347

13. Cs-0150761

14. Ft-0758438

15. F11912

16. Dimethyl3-(benzyloxy)-4-oxo-4h-pyran-2,5-dicarboxylate

17. 2,5-dimethyl 3-(benzyloxy)-4-oxo-4h-pyran-2,5-dicarboxylate

2.3 Create Date

2015-02-12

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₄O₇
Molecular Weight	318.28 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	318.07395278 g/mol
Monoisotopic Mass	318.07395278 g/mol
Topological Polar Surface Area	88.1 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	553
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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