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Also known as: 53872-60-9, (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, (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, Schembl1838024, Hms3649i17, Amy30073
Molecular Formula
C18H19F3O5
Molecular Weight
372.3  g/mol
InChI Key
XYSPYIAAWRUEML-AVMWIMHJSA-N

CAS 53872-60-9
1 2D Structure

CAS 53872-60-9

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. 53872-60-9

2. (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

3. (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

4. Schembl1838024

5. Hms3649i17

6. Amy30073

7. Zinc27643886

8. Akos015896619

9. C15945

10. Sr-01000946575

11. J-501157

12. Sr-01000946575-1

13. (3ar,4r,5r,6as)-4-((r,e)-4-(3-(trifluoromethyl)phenoxy)-3-hydroxybut-1-enyl)-hexahydro-5-hydroxycyclopenta[b]furan-2-one

14. 2h-cyclopenta[b]furan-2-one, Hexahydro-5-hydroxy-4-[(1e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]-, (3ar,4r,5r,6as)-

2.3 Create Date
2007-02-07
3 Chemical and Physical Properties
Molecular Weight 372.3 g/mol
Molecular Formula C18H19F3O5
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass372.11845819 g/mol
Monoisotopic Mass372.11845819 g/mol
Topological Polar Surface Area76 Ų
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

BUILDING BLOCK

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