CAS 209861-02-9

1 2D Structure

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]-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 Formula	C₁₇H₂₀F₂O₄
Molecular Weight	326.33 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	326.13296544 g/mol
Monoisotopic Mass	326.13296544 g/mol
Topological Polar Surface Area	58.9 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	423
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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