Also known as: 32233-40-2, (-)-corey lactone diol, Corey lactone diol, (-)-corey lactone, 54423-47-1, (3ar,4s,5r,6as)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

Molecular Formula

C₈H₁₂O₄

Molecular Weight

172.18 g/mol

InChI Key

VYTZWRCSPHQSFX-GBNDHIKLSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C8H12O4/c9-3-5-4-1-8(11)12-7(4)2-6(5)10/h4-7,9-10H,1-3H2/t4-,5-,6-,7+/m1/s1

2.1.3 InChI Key

VYTZWRCSPHQSFX-GBNDHIKLSA-N

2.1.4 Canonical SMILES

C1C(C(C2C1OC(=O)C2)CO)O

2.1.5 Isomeric SMILES

C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)CO)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 32233-40-2

2. (-)-corey Lactone Diol

3. Corey Lactone Diol

4. (-)-corey Lactone

5. 54423-47-1

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

7. (3ar,4s,5r,6as)-5-hydroxy-4-(hydroxymethyl)-hexahydro-2h-cyclopenta[b]furan-2-one

8. (+/-)-corey Lactone Diol

9. L-corey Lactone

10. Rel-coreylactonediol

11. (-) Corey Lactone

12. Corey Lactone

13. Rel-corey Lactone Diol

14. Schembl439263

15. Lubiprostone Related Compound 6

16. Dtxsid10369135

17. Chebi:167719

18. Zinc4261954

19. Mfcd00075234

20. S5335

21. (1s,6s,5r,7r)-7-hydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.0]octan-3-one

22. Akos015900009

23. Akos016015263

24. Ac-6090

25. Ccg-266367

26. Cs-w008393

27. Ds-5112

28. Hy-w008393

29. (3ar,4s,5r,6as)-(-)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2h-cyclopenta[b]furan-2-one

30. (3ar,4s,5r,6as)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2h-cyclopenta[b]furan-2-one

31. H1418

32. F20511

33. 704c057

34. J-501165

35. (+/-)-(3a,4,5,6a)-5-hydroxy-4-(hydroxymethyl)hexahydro-2h-cyclopentafuran-2-one

36. (3ar,4s, 5r,6as)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2h-cyclopenta[b]furan-2-one

37. (3ar,4s,5r,6as)-(-)-hexahydro-5-hydroxy-4-hydroxymethyl-2h-cyclopenta[b]furan-2-one

38. (3ar,4s,5r,6as)-(-)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2h-cyclopenta[b]furan-2-one, 98%

39. (3ar,4s,5r,6as)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]uran-2-one

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₂O₄
Molecular Weight	172.18 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	172.07355886 g/mol
Monoisotopic Mass	172.07355886 g/mol
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	203
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

Crystalline Lactonediol

Crystalline Lactonediol

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