Shenzhen Hwagen Pharmaceutical

FLEHAOYBYPJWKG-SHQPEEILSA-N

Chemistry, 1 End Use API, 8 Related Intermediates

Manufacturers/Suppliers

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1 Suppliers

Also known as: 54142-64-2, (3ar,4r,5r,6as)-2-oxo-4-((e)-3-oxo-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)hexahydro-2h-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate, Schembl5575196, Schembl5575212, Zinc8385724, Akos025402012

Molecular Formula

C₃₁H₂₅F₃O₆

Molecular Weight

550.5 g/mol

InChI Key

FLEHAOYBYPJWKG-SHQPEEILSA-N

1 2D Structure

FLEHAOYBYPJWKG-SHQPEEILSA-N

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3aR,4R,5R,6aS)-2-oxo-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

2.1.2 InChI

InChI=1S/C31H25F3O6/c32-31(33,34)22-7-4-8-24(15-22)38-18-23(35)13-14-25-26-16-29(36)39-28(26)17-27(25)40-30(37)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h1-15,25-28H,16-18H2/b14-13+/t25-,26-,27-,28+/m1/s1

2.1.3 InChI Key

FLEHAOYBYPJWKG-SHQPEEILSA-N

2.1.4 Canonical SMILES

C1C2C(CC(=O)O2)C(C1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C=CC(=O)COC5=CC=CC(=C5)C(F)(F)F

2.1.5 Isomeric SMILES

C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)/C=C/C(=O)COC5=CC=CC(=C5)C(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 54142-64-2

2. (3ar,4r,5r,6as)-2-oxo-4-((e)-3-oxo-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)hexahydro-2h-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate

3. Schembl5575196

4. Schembl5575212

5. Zinc8385724

6. Akos025402012

7. [(3ar,4r,5r,6as)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

8. Ac-28179

9. 142b642

10. A855006

11. J-501131

12. (1,1'-biphenyl)-4-carboxylic Acid,(3ar,4r,5r,6as)-hexahydro-2-oxo-4-((1e)-3-oxo-4-(3-(trifluoromethyl)phenoxy)-1-buten-1-yl)-2h-cyclopenta[b]furan-5-yl Ester

13. (3ar,4r,5r,6as)-2-oxo-4-((e)-3-oxo-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)hexahydro-2h-cyclopenta[b]furan-5-yl [1,1'-biphenyl]- 4-carboxylate

14. (3ar,4r,5r,6as)-2-oxo-4-((e)-3-oxo-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)hexahydro-2h-cyclopenta[b]furan-5-yl[1,1'-biphenyl]-4-carboxylate

15. (3ar,4r,5r,6as)-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]-1e-butenyl]-5-(4-phenylbenzoyloxy)-hexahydro-2h-cyclopenta[b]furan-2-one

16. [(3ar,4r,5r,6as)-2-oxo-4-[(e)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

2.3 Create Date

2006-11-06

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₂₅F₃O₆
Molecular Weight	550.5 g/mol
XLogP3	6.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	550.16032300 g/mol
Monoisotopic Mass	550.16032300 g/mol
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	934
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

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(3aR,4R,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-4-[3-(trifl...

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CAS Number

53872-60-9

End Use API

Travoprost

About the Company

Shenzhen HwaGen Pharmaceutical Co., Ltd. (HwaGen Pharma) was founded in December of 2015 under the leader...

Shenzhen HwaGen Pharmaceutical Co., Ltd. (HwaGen Pharma) was founded in December of 2015 under the leadership of a “National 1000 Talents Program” expert. By leveraging its core competency in chiral synthesis, enzymatic catalysis and continuous flow micro reactor, HwaGen Pharmaceutical is dedicated to development and manufacturing of specialty and niche intermediates and APIs covering various therapeutic areas including oncology, antiviral and respiratory, delivering high value-added and affordable products for global pharmaceutical industry. Equipments for Analysis & Test include Tabletop NMR, LC-MS, GC, HPLC etc.

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