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CAS 129050-26-6

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CHEMISTRY

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Also known as: 129050-26-6, 793669-26-8, (2r, 2's)-6-fluoro-2-(2'-oxiranyl)chromane, Schembl727761, Dtxsid50463328, Dtxsid201335177

Molecular Formula

C₁₁H₁₁FO₂

Molecular Weight

194.20 g/mol

InChI Key

GVZDIJGBXSDSEP-MNOVXSKESA-N

CAS 129050-26-6

1 2D Structure

CAS 129050-26-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-6-fluoro-2-[(2S)-oxiran-2-yl]-3,4-dihydro-2H-chromene

2.1.2 InChI

InChI=1S/C11H11FO2/c12-8-2-4-9-7(5-8)1-3-10(14-9)11-6-13-11/h2,4-5,10-11H,1,3,6H2/t10-,11+/m1/s1

2.1.3 InChI Key

GVZDIJGBXSDSEP-MNOVXSKESA-N

2.1.4 Canonical SMILES

C1CC2=C(C=CC(=C2)F)OC1C3CO3

2.1.5 Isomeric SMILES

C1CC2=C(C=CC(=C2)F)O[C@H]1[C@@H]3CO3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 129050-26-6

2. 793669-26-8

3. (2r, 2's)-6-fluoro-2-(2'-oxiranyl)chromane

4. Schembl727761

5. Dtxsid50463328

6. Dtxsid201335177

7. Zinc35635767

8. (r)-6-fluoro-2-[(s)-oxiran-2-yl]chroman

9. A855312

10. (2r)-6-fluoro-3,4-dihydro-2-[(2s)-2-oxiranyl]-2h-1-benzopyran

11. (s)-2-[[(r)-6-fluoro-3,4-dihydro-2h-1-benzopyran]-2-yl]oxirane

12. (2r)-rel-6-fluoro-3,4-dihydro-2-[(2s)-2-oxiranyl]-2h-1-benzopyran

13. Rel-(2r)-6-fluoro-3,4-dihydro-2-[(2s)-2-oxiranyl]-2h-1-benzopyran

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₁FO₂
Molecular Weight	194.20 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	194.07430775 g/mol
Monoisotopic Mass	194.07430775 g/mol
Topological Polar Surface Area	21.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	221
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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