CAS 1042398-26-4

1 2D Structure

CAS 1042398-26-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3S,5S)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolan-3-yl]methyl 2-methylpropanoate

2.1.2 InChI

InChI=1S/C16H19F2IO3/c1-10(2)15(20)21-7-11-6-16(9-19,22-8-11)13-4-3-12(17)5-14(13)18/h3-5,10-11H,6-9H2,1-2H3/t11-,16-/m1/s1

2.1.3 InChI Key

UAPWKMHARJRASG-BDJLRTHQSA-N

2.1.4 Canonical SMILES

CC(C)C(=O)OCC1CC(OC1)(CI)C2=C(C=C(C=C2)F)F

2.1.5 Isomeric SMILES

CC(C)C(=O)OC[C@H]1C[C@@](OC1)(CI)C2=C(C=C(C=C2)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl15164035

2.3 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₉F₂IO₃
Molecular Weight	424.22 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	424.03470 g/mol
Monoisotopic Mass	424.03470 g/mol
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	394
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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