Orlistat Dihydropyranone Impurity

CAS：130676-64-1
MW:336.6
MF：C22H40O2

A degradation product of Tetrahydrolipstatin (Orlistat). Orlistat impurity. Orlistat Dihydropyranone ImpuritySupplier View more+

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Names and ldentifier
Properties
Use and Manufacturing
Msds
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: Orlistat Dihydropyranone Impurity

1.2 Synonyms: (2S)-5-hexyl-2-undecyl-2,3-dihydropyran-6-one; (S)-3-hexyl-6-undecyl-5,6-dihydro-2H-pyran-2-one; 2H-Pyran-2-one, 3-hexyl-5,6-dihydro-6-undecyl-, (S)-; 2H-Pyran-2-one, 3-hexyl-5,6-dihydro-6-undecyl-, (S)- (9CI); Orlistat Dihydropyranone Impurity; Orlistat impurity 1/Orlistat Dihydro Pyranone Impurity; Orlistat Impurity 21; Orlistat Impurity 8（Orlistat Dihydropyranone Impurity）; Orlistat Related CoMpound [(S)-3-Hexyl-5,6-dihydro-6-undecyl-2H-pyran-2-one];

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1.3 CAS No.: 130676-64-1

1.4 CID: 14607526

1.5 Molecular Formula: C22H40O2

1.6 Inchi: InChI=1S/C22H40O2/c1-3-5-7-9-10-11-12-13-15-17-21-19-18-20(22(23)24-21)16-14-8-6-4-2/h18,21H,3-17,19H2,1-2H3/t21-/m0/s1

1.7 InChkey: PNTFVBMYNOKWQP-NRFANRHFSA-N

1.8 Canonical Smiles: CCCCCCCCCCCC1CC=C(C(=O)O1)CCCCCC

1.9 Isomers Smiles: CCCCCCCCCCC[C@H]1CC=C(C(=O)O1)CCCCCC

2. Properties

2.1 Chemical Properties: Off-White Solid

3. Use and Manufacturing

3.1 Usage: A degradation product of Tetrahydrolipstatin (Orlistat). Orlistat impurity. Orlistat Dihydropyranone ImpuritySupplier

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. Synthesis Route

130676-64-1Total: 8 Synthesis Route

68711-33-1 1 Suppliers

130676-64-1 1 Suppliers

96829-58-2 496 Suppliers

130676-64-1 1 Suppliers

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6. Precursor and Product

precursor:

186581-53-3

96829-58-2

68711-33-1

104872-04-0

7. Computed Properties

Molecular Weight：336.6g/mol
Molecular Formula：C₂₂H₄₀O₂
Compound Is Canonicalized：True
Exact Mass：9.3
XLogP3-AA：336.302830514
Monoisotopic Mass：336.302830514
Complexity：346
Rotatable Bond Count：15
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：26.3
Heavy Atom Count：：24
Defined Atom Stereocenter Count：1
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADBSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAEgABBIAIQACEAAEwAAIIYOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8.Other Information

Chemical Properties: Off-White Solid

Uses: A degradation product of Tetrahydrolipstatin (Orlistat). Orlistat impurity.

9. Toltal 1 Suppliers View more

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Tel: Update Time:2022/01/01

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10. Realated Product Infomation