CAS 145667-75-0

1 2D Structure

CAS 145667-75-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C18H24O4/c19-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-17(15)11-16(14)20/h1-5,13-17,19-20H,6-11H2/t13-,14+,15+,16+,17-/m0/s1

2.1.3 InChI Key

CQVHXVLSHMRWEC-UTSKFRMZSA-N

2.1.4 Canonical SMILES

C1C(C(C2C1OC(=O)C2)CCC(CCC3=CC=CC=C3)O)O

2.1.5 Isomeric SMILES

C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)CC[C@H](CCC3=CC=CC=C3)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 145667-75-0

2. Latanoprost Lactone Diol

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

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

5. Schembl12190696

6. Dtxsid30437648

7. Hms3649i19

8. Zinc38440322

9. Akos015896624

10. (3ar,4r,5r,6as)-hexahydro-5-hydroxy-4-[(3r)-3-hydroxy-5-phenylpentyl]2h-cyclopenta[b]furan-2-one

11. Ac-24760

12. Hy-125946

13. Cs-0103245

14. 667l750

15. Sr-01000946576

16. J-501156

17. Sr-01000946576-1

18. (3ar,4r,5r,6as)-5-hydroxy-4-[(3r)-3-hydroxy-5-phenylpentyl]hexahydro-2h-cyclopenta[b]furan-2-one

19. (3ar,4r,5r,6as)-hexahydro-5-hydroxy-4-((r)-3-hydroxy-5-phenylpentyl)cyclopenta[b]furan-2-one

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₄O₄
Molecular Weight	304.4 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	304.16745924 g/mol
Monoisotopic Mass	304.16745924 g/mol
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	377
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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