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Also known as: 209861-02-9, Tf-dio, Schembl7584482, Schembl16344089, Dtxsid701113564, Amy30070
Molecular Formula
C17H20F2O4
Molecular Weight
326.33  g/mol
InChI Key
LYAPMSDBPDQSPZ-JYJMZDKHSA-N

CAS 209861-02-9
1 2D Structure

CAS 209861-02-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
2.1.2 InChI
InChI=1S/C17H20F2O4/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/h1-7,12-16,20-21H,8-10H2/b7-6+/t12-,13-,14-,15+,16?/m1/s1
2.1.3 InChI Key
LYAPMSDBPDQSPZ-JYJMZDKHSA-N
2.1.4 Canonical SMILES
C1C2C(CC(C2C=CC(COC3=CC=CC=C3)(F)F)O)OC1O
2.1.5 Isomeric SMILES
C1[C@H]([C@@H]([C@@H]2[C@H]1OC(C2)O)/C=C/C(COC3=CC=CC=C3)(F)F)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 209861-02-9

2. Tf-dio

3. Schembl7584482

4. Schembl16344089

5. Dtxsid701113564

6. Amy30070

7. Ex-a3789

8. Ac-33243

9. (3abeta,6abeta)-4beta-(3,3-difluoro-4-phenoxy-1-butenyl)hexahydro-2h-cyclopenta[b]furan-2,5alpha-diol

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

11. (3ar,4r,5r,6as)-4-[(e)-3,3-difluoro-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydro-2h-cyclopenta[b]furan-2,5-diol

12. 2h-cyclopenta[b]furan-2,5-diol,4-((1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl)hexahydro-,(3ar,4r,5r,6as)-

13. 2h-cyclopenta[b]furan-2,5-diol,4-[(1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl]hexahydro-(3ar,4r,5r,6as)-

2.3 Create Date
2007-02-09
3 Chemical and Physical Properties
Molecular Weight 326.33 g/mol
Molecular Formula C17H20F2O4
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass326.13296544 g/mol
Monoisotopic Mass326.13296544 g/mol
Topological Polar Surface Area58.9 Ų
Heavy Atom Count23
Formal Charge0
Complexity423
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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