CAS 53872-60-9

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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

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 Formula	C₁₈H₁₉F₃O₅
Molecular Weight	372.3 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	372.11845819 g/mol
Monoisotopic Mass	372.11845819 g/mol
Topological Polar Surface Area	76 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	535
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1