CAS 876514-31-7

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Also known as: 129050-23-3, (2r)-rel-6-fluoro-3,4-dihydro-2-(2r)-2-oxiranyl-2h-1-benzopyran, 876514-31-7, (2s)-6-fluoro-2-[(2r)-oxiran-2-yl]-3,4-dihydro-2h-chromene, 793669-26-8, Schembl1736664

Molecular Formula

C₁₁H₁₁FO₂

Molecular Weight

194.20 g/mol

InChI Key

GVZDIJGBXSDSEP-QWRGUYRKSA-N

1 2D Structure

CAS 876514-31-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-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-/m0/s1

2.1.3 InChI Key

GVZDIJGBXSDSEP-QWRGUYRKSA-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. 129050-23-3

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

3. 876514-31-7

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

5. 793669-26-8

6. Schembl1736664

7. Dtxsid70680196

8. Dtxsid201176371

9. Zinc35635769

10. A855313

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

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

13. Rel-(2r)-6-fluoro-3,4-dihydro-2-(2r)-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