CAS 209861-00-7

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Also known as: 209861-00-7, (3ar,4r,5r,6as)-4-((e)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-2-oxohexahydro-2h-cyclopenta[b]furan-5-ylbenzoate, [(3ar,4r,5r,6as)-4-[(e)-3,3-difluoro-4-phenoxybut-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate, Tafluprost its-1, Schembl7582851, Amy30068

Molecular Formula

C₂₄H₂₂F₂O₅

Molecular Weight

428.4 g/mol

InChI Key

ZGAZCXXMVLTEHN-PFPAMLNPSA-N

1 2D Structure

CAS 209861-00-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

2.1.2 InChI

InChI=1S/C24H22F2O5/c25-24(26,15-29-17-9-5-2-6-10-17)12-11-18-19-13-22(27)30-21(19)14-20(18)31-23(28)16-7-3-1-4-8-16/h1-12,18-21H,13-15H2/b12-11+/t18-,19-,20-,21+/m1/s1

2.1.3 InChI Key

ZGAZCXXMVLTEHN-PFPAMLNPSA-N

2.1.4 Canonical SMILES

C1C2C(CC(=O)O2)C(C1OC(=O)C3=CC=CC=C3)C=CC(COC4=CC=CC=C4)(F)F

2.1.5 Isomeric SMILES

C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=CC=C3)/C=C/C(COC4=CC=CC=C4)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 209861-00-7

2. (3ar,4r,5r,6as)-4-((e)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-2-oxohexahydro-2h-cyclopenta[b]furan-5-ylbenzoate

3. [(3ar,4r,5r,6as)-4-[(e)-3,3-difluoro-4-phenoxybut-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] Benzoate

4. Tafluprost Its-1

5. Schembl7582851

6. Amy30068

7. Zinc22011895

8. Akos016004218

9. 2h-cyclopenta[b]furan-2-one, 5-(benzoyloxy)-4-[(1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl]hexahydro-, (3ar,4r,5r,6as)-

10. Ac-28192

11. As-79426

12. J-501138

13. 2h-cyclopenta[b]furan-2-one,5-(benzoyloxy)-4-[(1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl]hexahydro-,(3ar,4r,5r,6as)-

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₂F₂O₅
Molecular Weight	428.4 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	428.14353012 g/mol
Monoisotopic Mass	428.14353012 g/mol
Topological Polar Surface Area	61.8 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	667
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1