SJHMQXMERUQDSR-BNBDNKSYSA-N

1 2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

2.1.2 InChI

InChI=1S/C17H18F2O4/c18-17(19,10-22-11-4-2-1-3-5-11)7-6-12-13-8-16(21)23-15(13)9-14(12)20/h1-7,12-15,20H,8-10H2/b7-6+/t12-,13-,14-,15+/m1/s1

2.1.3 InChI Key

SJHMQXMERUQDSR-BNBDNKSYSA-N

2.1.4 Canonical SMILES

C1C(C(C2C1OC(=O)C2)C=CC(COC3=CC=CC=C3)(F)F)O

2.1.5 Isomeric SMILES

C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)/C=C/C(COC3=CC=CC=C3)(F)F)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 209861-01-8

2. (3ar,4r,5r,6as)-4-[(e)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

3. Schembl7598702

4. Amy30069

5. Mfcd09833710

6. Zinc22011900

7. Akos016004219

8. Ds-3735

9. (3ar,4r,5r,6as)-4-(3,3-difluoro-4-phenoxybut-1-enyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

10. 2h-cyclopenta[b]furan-2-one, 4-[(1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl]hexahydro-5-hydroxy-, (3ar,4r,5r,6as)-

11. Ac-28193

12. J-501137

13. (1r)-2beta-(3,3-difluoro-4-phenoxy-1-butenyl)-3alpha,5alpha-dihydroxycyclopentane-1alpha-acetic Acid 1,5-lactone

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

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₈F₂O₄
Molecular Weight	324.32 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	324.11731538 g/mol
Monoisotopic Mass	324.11731538 g/mol
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	460
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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