XYSPYIAAWRUEML-AVMWIMHJSA-N

Chemistry, 2 End Use API, 7 Related Intermediates

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Also known as: 53872-60-9, (3ar,4r,5r,6as)-5-hydroxy-4-[(e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one, (3ar,4r,5r,6as)-5-hydroxy-4-((r,e)-3-hydroxy-4-(3-(trifluoromethyl)-phenoxy)but-1-en-1-yl)hexahydro-2h-cyclopenta[b]furan-2-one, Schembl1838024, Hms3649i17, Amy30073

Molecular Formula

C₁₈H₁₉F₃O₅

Molecular Weight

372.3 g/mol

InChI Key

XYSPYIAAWRUEML-AVMWIMHJSA-N

1 2D Structure

XYSPYIAAWRUEML-AVMWIMHJSA-N

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C18H19F3O5/c19-18(20,21)10-2-1-3-12(6-10)25-9-11(22)4-5-13-14-7-17(24)26-16(14)8-15(13)23/h1-6,11,13-16,22-23H,7-9H2/b5-4+/t11-,13-,14-,15-,16+/m1/s1

2.1.3 InChI Key

XYSPYIAAWRUEML-AVMWIMHJSA-N

2.1.4 Canonical SMILES

C1C(C(C2C1OC(=O)C2)C=CC(COC3=CC=CC(=C3)C(F)(F)F)O)O

2.1.5 Isomeric SMILES

C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)/C=C/[C@H](COC3=CC=CC(=C3)C(F)(F)F)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 53872-60-9

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

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

4. Schembl1838024

5. Hms3649i17

6. Amy30073

7. Zinc27643886

8. Akos015896619

9. C15945

10. Sr-01000946575

11. J-501157

12. Sr-01000946575-1

13. (3ar,4r,5r,6as)-4-((r,e)-4-(3-(trifluoromethyl)phenoxy)-3-hydroxybut-1-enyl)-hexahydro-5-hydroxycyclopenta[b]furan-2-one

14. 2h-cyclopenta[b]furan-2-one, Hexahydro-5-hydroxy-4-[(1e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]-, (3ar,4r,5r,6as)-

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₉F₃O₅
Molecular Weight	372.3 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	372.11845819 g/mol
Monoisotopic Mass	372.11845819 g/mol
Topological Polar Surface Area	76 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	535
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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Guangdong Raffles PharmaTech Co Ltd

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

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CAS Number

53872-60-9

End Use API

Travoprost

About the Company

Established in August 2011, Raffles PharmaTech is a high-tech enterprise that focus on development, manuf...

Established in August 2011, Raffles PharmaTech is a high-tech enterprise that focus on development, manufacturing and sales of high-value added active pharmaceutical ingredients and intermediates. We are specialized in applying organic catalysts into the process development to lower cost, and to provide cost-effective product and service to customers. With our strong R&D capability and our proprietary organic catalysts, we provide low cost and high quality active pharmaceutical ingredients and intermediates to pharmaceutical companies. We also provide world standard process development, custom synthesis and manufacturing service.

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Shenzhen HwaGen Pharmaceutical

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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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