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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 31752-99-5, (-)-corey lactone 4-phenylbenzoate alcohol, Corey lactone 4-phenylbenzoate, (-)-corey lactone 5-(4-phenylbenzoate), [(3ar,4s,5r,6as)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate, (-)-corey lactone 4-phenylbenzoate

Molecular Formula

C₂₁H₂₀O₅

Molecular Weight

352.4 g/mol

InChI Key

SZJVIFMPKWMGSX-AKHDSKFASA-N

1 2D Structure

Corey lactone 4-phenylbenzoate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3aR,4S,5R,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

2.1.2 InChI

InChI=1S/C21H20O5/c22-12-17-16-10-20(23)25-18(16)11-19(17)26-21(24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16-19,22H,10-12H2/t16-,17-,18+,19-/m1/s1

2.1.3 InChI Key

SZJVIFMPKWMGSX-AKHDSKFASA-N

2.1.4 Canonical SMILES

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

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)CO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 31752-99-5

2. (-)-corey Lactone 4-phenylbenzoate Alcohol

3. Corey Lactone 4-phenylbenzoate

4. (-)-corey Lactone 5-(4-phenylbenzoate)

5. [(3ar,4s,5r,6as)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

6. (-)-corey Lactone 4-phenylbenzoate

7. (-)-corey Lactone,4-phenylbenzoate Alcohol

8. Corey Lactone P-phenylbenzoate Alcohol

9. (3ar,4s,5r,6as)-[1,1'-biphenyl]-4-carboxylic Acid, Hexahydro-4-(methoxymethyl)-2-oxo-2h-cyclopentafuran-5-yl Ester

10. (-)-corey Lactone, 4-pbp

11. Mfcd00078077

12. (3ar,4s,5r,6as)-4-(hydroxymethyl)-2-oxohexahydro-2h-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate

13. Timtec1_004986

14. Schembl12013754

15. Dtxsid00369124

16. Hms1548c14

17. Amy25117

18. Zinc4261895

19. Akos024438682

20. Ac-6092

21. (3ar,4s,5r,6as)-4-(hydroxymethyl)-2-oxohexahydro-2h-cyclopenta[b]furan-5-yl 4-phenylbenzoate

22. Cs-11497

23. Cs-0003840

24. F20541

25. 752c995

26. A820979

27. (-)-corey Lactone, 4-phenylbenzoate Alcohol, 99%

28. Q5170469

29. Biphenyl-4-carboxylic Acid 4-ho-methyl-2-oxo-6h-cyclopenta(b)furan-5-yl Ester

30. (3ar,4s,5r,6as)-4-(hydroxymethyl)-2-oxohexahydro-2h-cyclopenta[b]furan-5-ylbiphenyl-4-carboxylate

31. (3ar,4s,5r,6as)-hexahydro-4-(hydroxymethyl)-5-(4-phenylbenzoyloxy)-2h-cyclopenta[b]furan-2-one

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₀O₅
Molecular Weight	352.4 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	352.13107373 g/mol
Monoisotopic Mass	352.13107373 g/mol
Topological Polar Surface Area	72.8 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	519
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1