CAS 793669-26-8

1 2D Structure

CAS 793669-26-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/2C11H11FO2/c2*12-8-2-4-9-7(5-8)1-3-10(14-9)11-6-13-11/h2*2,4-5,10-11H,1,3,6H2/t2*10-,11+/m10/s1

2.1.3 InChI Key

KRZVGYRXIAATFD-LXXSSVHESA-N

2.1.4 Canonical SMILES

C1CC2=C(C=CC(=C2)F)OC1C3CO3.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.C1CC2=C(C=CC(=C2)F)O[C@@H]1[C@H]3CO3

2.2 Create Date

2018-05-25

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₂F₂O₄
Molecular Weight	388.4 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	388.14861550 g/mol
Monoisotopic Mass	388.14861550 g/mol
Topological Polar Surface Area	43.5 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	221
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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