CAS 122111-01-7

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Also known as: 122111-01-7, 2-deoxy-2,2-difluoro-d-erythro-pentofuranos-1-ulose-3,5-dibenzoate, 2-deoxy-2,2-difluoro-d-erythro-pentafuranous-1-ulose-3,5-dibenzoate, 2-deoxyl-2,2-difluoro-d-erythro-pentofuranos-1-ulose-3,5-dibenzoate, 2-deoxy-2,2-difluoro-d-erythro-pentonic acid gamma lactone 3,5-dibenzoate, Mfcd08458308

Molecular Formula

C₁₉H₁₄F₂O₆

Molecular Weight

376.3 g/mol

InChI Key

SHHNEUNVMZNOID-HUUCEWRRSA-N

1 2D Structure

CAS 122111-01-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate

2.1.2 InChI

InChI=1S/C19H14F2O6/c20-19(21)15(27-17(23)13-9-5-2-6-10-13)14(26-18(19)24)11-25-16(22)12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-,15-/m1/s1

2.1.3 InChI Key

SHHNEUNVMZNOID-HUUCEWRRSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(=O)OCC2C(C(C(=O)O2)(F)F)OC(=O)C3=CC=CC=C3

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C(C(=O)O2)(F)F)OC(=O)C3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 122111-01-7

2. 2-deoxy-2,2-difluoro-d-erythro-pentofuranos-1-ulose-3,5-dibenzoate

3. 2-deoxy-2,2-difluoro-d-erythro-pentafuranous-1-ulose-3,5-dibenzoate

4. 2-deoxyl-2,2-difluoro-d-erythro-pentofuranos-1-ulose-3,5-dibenzoate

5. 2-deoxy-2,2-difluoro-d-erythro-pentonic Acid Gamma Lactone 3,5-dibenzoate

6. Mfcd08458308

7. Schembl881734

8. 3,5-bis(benzoyl)-2-deoxy-2,2-difluoro-1-oxoribose

9. Dtxsid50431340

10. Zinc4975969

11. D-erythro-pentonicacid, 2-deoxy-2,2-difluoro--lactone,3,5-dibenzoate

12. Akos015965558

13. D-erythro-pentonic Acid, 2-deoxy-2,2-difluoro-, G-lactone,3,5-dibenzoate

14. Ac-4262

15. As-11434

16. Cs-0031397

17. A804844

18. 3-o,5-o-dibenzoyl-2-deoxy-2,2-difluoro-d-ribonic Acid Lactone

19. [(2r,3r)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl Benzoate

20. [(2r,3r)-3-(benzoyloxy)-4,4-difluoro-5-oxooxolan-2-yl]methyl Benzoate (non-preferred Name)

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₄F₂O₆
Molecular Weight	376.3 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	376.07584449 g/mol
Monoisotopic Mass	376.07584449 g/mol
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	567
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1