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2D Structure
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

2D Structure

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 Weight 428.4 g/mol
Molecular Formula C24H22F2O5
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass428.14353012 g/mol
Monoisotopic Mass428.14353012 g/mol
Topological Polar Surface Area61.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity667
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1