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CAS 55444-68-3

CAS 55444-68-3

Chemistry, 1 End Use API, 6 Related Intermediates

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CAS 55444-68-3

Also known as: 55444-68-3, (3ar,4r,5r,6as)-4-((s,e)-3-hydroxy-5-phenylpent-1-en-1-yl)-2-oxohexahydro-2h-cyclopenta[b]furan-5-yl benzoate, Schembl3823092, Dtxsid50720468, (3ar,4r,5r,6as)-4-[(3s)-3-hydroxy-5-phenylpent-1-en-1-yl]-2-oxohexahydro-2h-cyclopenta[b]furan-5-yl benzoate

Molecular Formula

C₂₅H₂₆O₅

Molecular Weight

406.5 g/mol

InChI Key

GWKXXTFDNXEANF-BUPNWXMQSA-N

1 2D Structure

CAS 55444-68-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

2.1.2 InChI

InChI=1S/C25H26O5/c26-19(12-11-17-7-3-1-4-8-17)13-14-20-21-15-24(27)29-23(21)16-22(20)30-25(28)18-9-5-2-6-10-18/h1-10,13-14,19-23,26H,11-12,15-16H2/t19-,20+,21+,22+,23-/m0/s1

2.1.3 InChI Key

GWKXXTFDNXEANF-BUPNWXMQSA-N

2.1.4 Canonical SMILES

C1C2C(CC(=O)O2)C(C1OC(=O)C3=CC=CC=C3)C=CC(CCC4=CC=CC=C4)O

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@H](CCC4=CC=CC=C4)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 55444-68-3

2. (3ar,4r,5r,6as)-4-((s,e)-3-hydroxy-5-phenylpent-1-en-1-yl)-2-oxohexahydro-2h-cyclopenta[b]furan-5-yl Benzoate

3. Schembl3823092

4. Dtxsid50720468

5. (3ar,4r,5r,6as)-4-[(3s)-3-hydroxy-5-phenylpent-1-en-1-yl]-2-oxohexahydro-2h-cyclopenta[b]furan-5-yl Benzoate

2.3 Create Date

2012-06-14

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₆O₅
Molecular Weight	406.5 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	406.17802393 g/mol
Monoisotopic Mass	406.17802393 g/mol
Topological Polar Surface Area	72.8 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	617
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

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Guangdong Raffles PharmaTech Co Ltd

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[(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpent-1-enyl]...

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CAS Number

55444-68-3

End Use API

Bimatoprost

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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