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Overview of XYSPYIAAWRUEML-AVMWIMHJSA-N

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XYSPYIAAWRUEML-AVMWIMHJSA-N
PharmaCompass
XYSPYIAAWRUEML-AVMWIMHJSA-N
Also known as: (3ar,4r,5r,6as)-5-hydroxy-4-((r,e)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)hexahydro-2h-cyclopenta[b]furan-2-one, 53872-60-9, Ak101708, Schembl1838024, Molport-020-005-834, Hms3649i17
Molecular Formula
C18H19F3O5
Molecular Weight
372.34  g/mol
InChI Key
XYSPYIAAWRUEML-AVMWIMHJSA-N

1 2D Structure

XYSPYIAAWRUEML-AVMWIMHJSA-N

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
2.1.2 InChI
InChI=1S/C18H19F3O5/c19-18(20,21)10-2-1-3-12(6-10)25-9-11(22)4-5-13-14-7-17(24)26-16(14)8-15(13)23/h1-6,11,13-16,22-23H,7-9H2/b5-4+/t11-,13-,14-,15-,16+/m1/s1
2.1.3 InChI Key
XYSPYIAAWRUEML-AVMWIMHJSA-N
2.1.4 Canonical SMILES
C1C(C(C2C1OC(=O)C2)C=CC(COC3=CC=CC(=C3)C(F)(F)F)O)O
2.1.5 Isomeric SMILES
C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)/C=C/[C@H](COC3=CC=CC(=C3)C(F)(F)F)O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. (3ar,4r,5r,6as)-5-hydroxy-4-((r,e)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)hexahydro-2h-cyclopenta[b]furan-2-one

2. 53872-60-9

3. Ak101708

4. Schembl1838024

5. Molport-020-005-834

6. Hms3649i17

7. Zinc27643886

8. Akos015896619

9. Rp17700

10. Aj-83349

11. Ax8233247

12. Kb-207110

13. Tc-151492

14. Sr-01000946575

15. I06-2327

16. J-501157

17. Sr-01000946575-1

18. (3ar,4r,5r,6as)-4-((r,e)-4-(3-(trifluoromethyl)phenoxy)-3-hydroxybut-1-enyl)-hexahydro-5-hydroxycyclopenta[b]furan-2-one

19. (3ar,4r,5r,6as)-5-hydroxy-4-((r,e)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)hexahydro-2

20. (3ar,4r,5r,6as)-5-hydroxy-4-((r,e)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-enyl)hexahydro-2h-cyclopenta[b]furan-2-one

2.3 Create Date
2007-02-07
3 Chemical and Physical Properties
Molecular Weight 372.34 g/mol
Molecular Formula C18H19F3O5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass372.118 g/mol
Monoisotopic Mass372.118 g/mol
Topological Polar Surface Area76 A^2
Heavy Atom Count26
Formal Charge0
Complexity535
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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