CAS 129050-23-3

1 2D Structure

CAS 129050-23-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-6-fluoro-2-[(2R)-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+/m0/s1

2.1.3 InChI Key

GVZDIJGBXSDSEP-WDEREUQCSA-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. (2s)-6-fluoro-2-[(2s)-oxiran-2-yl]-3,4-dihydro-2h-chromene

2. 129050-23-3

3. 793669-26-8

4. (+)-(s,s)-6-fluoro-3,4-dihydro-2-(2-oxiranyl)-2h-1-benzopyran

5. 876514-31-7

6. Schembl2258517

7. Dtxsid001036141

8. (2s)-6-fluoro-3,4-dihydro-2-[(2s)-2-oxiranyl]-2h-1-benzopyran

9. Zinc35635773

10. Ec 419-630-6

11. (2s, 2's)-6-fluoro-2-(2?-oxiranyl)chromane

12. (s)-6-fluoro-3,4-dihydro-2-((r)-oxiran-2-yl)-2h-chromene

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

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

15. (2s, 2 Inverted Exclamation Mark S)-6-fluoro-2-(2 Inverted Exclamation Mark -oxiranyl)chromane

2.3 Create Date

2011-05-20

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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