VZWHHXZBHHKWAP-QYNIEUIISA-N

Chemistry, 1 End Use API, 8 Related Intermediates

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Also known as: 114488-91-4, [(3ar,4r,5r,6as)-4-[(e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate, Schembl5574542, Amy30072, Ae-641/01179041, (1,1'-biphenyl)-4-carboxylic acid,(3ar,4r,5r,6as)-hexahydro-4-((1e,3r)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-buten-1-yl)-2-oxo-2h-cyclopenta[b]furan-5-yl ester

Molecular Formula

C₃₁H₂₇F₃O₆

Molecular Weight

552.5 g/mol

InChI Key

VZWHHXZBHHKWAP-QYNIEUIISA-N

1 2D Structure

VZWHHXZBHHKWAP-QYNIEUIISA-N

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C31H27F3O6/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/h1-15,23,25-28,35H,16-18H2/b14-13+/t23-,25-,26-,27-,28+/m1/s1

2.1.3 InChI Key

VZWHHXZBHHKWAP-QYNIEUIISA-N

2.1.4 Canonical SMILES

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

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@H](COC5=CC=CC(=C5)C(F)(F)F)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 114488-91-4

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

3. Schembl5574542

4. Amy30072

5. Ae-641/01179041

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

7. [1,1'-biphenyl]-4-carboxylic Acid,(3ar,4r,5r,6as)-hexahydro-4-[(1e,3r)-3-hydroxy-4-[3- (trifluoromethyl)phenoxy]-1-buten-1-yl]-2-oxo-2h-cyclopenta[b]furan-5-yl Ester

2.3 Create Date

2006-11-06

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₂₇F₃O₆
Molecular Weight	552.5 g/mol
XLogP3	6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	552.17597306 g/mol
Monoisotopic Mass	552.17597306 g/mol
Topological Polar Surface Area	82.1 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	892
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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CAS Number

114488-91-4

Intermediate Name

[1,1'-Biphenyl]-4-carboxylic acid, ...

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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