CAS 1672658-93-3

1 2D Structure

CAS 1672658-93-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

2.1.2 InChI

InChI=1S/C24H25FO6S/c1-13-2-5-16(24(30)23(29)22(28)21(27)19(12-26)31-24)10-15(13)11-18-8-9-20(32-18)14-3-6-17(25)7-4-14/h2-10,19,21-23,26-30H,11-12H2,1H3/t19-,21-,22+,23-,24?/m1/s1

2.1.3 InChI Key

MKOMVMKJXCXABB-KKEQRHKBSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)C2(C(C(C(C(O2)CO)O)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F

2.1.5 Isomeric SMILES

CC1=C(C=C(C=C1)C2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Canagliflozin Impurity 10

2. Schembl14939240

3. 1672658-93-3

4. Ex-a2758

5. Cs-0164827

6. (3r,4s,5s,6r)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2h-pyran-2,3,4,5-tetraol? (canagliflozin Impurity)

2.3 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₅FO₆S
Molecular Weight	460.5 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	460.13558785 g/mol
Monoisotopic Mass	460.13558785 g/mol
Topological Polar Surface Area	139 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	619
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1