CAS 21740-23-8

1 2D Structure

CAS 21740-23-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3S,5S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate

2.1.2 InChI

InChI=1S/C19H15Cl3O5/c20-13-5-1-11(2-6-13)18(23)25-10-16-15(9-17(22)26-16)27-19(24)12-3-7-14(21)8-4-12/h1-8,15-17H,9-10H2/t15-,16+,17+/m0/s1

2.1.3 InChI Key

QEHCZULNFYDPPL-GVDBMIGSSA-N

2.1.4 Canonical SMILES

C1C(C(OC1Cl)COC(=O)C2=CC=C(C=C2)Cl)OC(=O)C3=CC=C(C=C3)Cl

2.1.5 Isomeric SMILES

C1[C@@H]([C@H](O[C@H]1Cl)COC(=O)C2=CC=C(C=C2)Cl)OC(=O)C3=CC=C(C=C3)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 57793-81-4

2. 21740-23-8

3. Schembl2814127

4. Zinc5052587

5. Akos015969073

6. 740a238

7. Q-200118

8. Aca-chloro-3,5-di-o-(4-chlorobenzoyl)-2-deoxy-d-ribofuranose

9. (2r,3s,5s)-5-chloro-2-(((4-chlorobenzoyl)oxy)methyl)tetrahydrofuran-3-yl 4-chlorobenzoate

10. (2r,3s,5s)-5-chloro-2-(((4-chlorobenzoyl)oxy)methyl)tetrahydrofuran-3-yl4-chlorobenzoate

2.3 Create Date

2009-05-30

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₅Cl₃O₅
Molecular Weight	429.7 g/mol
XLogP3	5.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	427.998507 g/mol
Monoisotopic Mass	427.998507 g/mol
Topological Polar Surface Area	61.8 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	516
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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