CAS 1030825-21-8

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Also known as: 1030825-21-8, Methyl 1-c-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-d-glucopyranoside, (3r,4s,5s,6r)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol, Methyl 1-c-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-d-glucopyranoside, Methyl 1-c-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-d-glucopyranoside, D-glucopyranoside, methyl 1-c-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-

Molecular Formula

C₂₅H₂₇FO₆S

Molecular Weight

474.5 g/mol

InChI Key

UKGXVMIGVXOCSH-JUIXOQOVSA-N

1 2D Structure

CAS 1030825-21-8

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)-2-methoxyoxane-3,4,5-triol

2.1.2 InChI

InChI=1S/C25H27FO6S/c1-14-3-6-17(25(31-2)24(30)23(29)22(28)20(13-27)32-25)11-16(14)12-19-9-10-21(33-19)15-4-7-18(26)8-5-15/h3-11,20,22-24,27-30H,12-13H2,1-2H3/t20-,22-,23+,24-,25?/m1/s1

2.1.3 InChI Key

UKGXVMIGVXOCSH-JUIXOQOVSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1030825-21-8

2. Methyl 1-c-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-d-glucopyranoside

3. (3r,4s,5s,6r)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

4. Methyl 1-c-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-d-glucopyranoside

5. Methyl 1-c-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-d-glucopyranoside

6. D-glucopyranoside, Methyl 1-c-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-

7. Schembl1777596

8. Dtxsid40677371

9. Amy38766

10. Cs-m2282

11. Mfcd21496493

12. Akos025401967

13. Ac-27654

14. Cs-13219

15. F51539

16. A900210

17. 1-(1-methoxyglucopyranosyl)-4-methyl-3-[5-(4-fluorophenyl)-2-thienylmethyl]-benzene

18. D-glucopyranoside,methyl 1-c-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-

19. Methyl 1-c-(3-{[5-(4-fluoro-phenyl)-2-thienyl]methyl}-4-methylphenyl)-d-glucopyranoside

20. Methyl 1-c-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl-4-methylphenyl)-d-lucopyranoside

21. Methyl 1-c-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-d-glucopyranoside

22. Methyl 1-c-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl-4-methylphenyl)-d-glucopyranoside

2.3 Create Date

2010-11-01

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₇FO₆S
Molecular Weight	474.5 g/mol
XLogP3	3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	474.15123791 g/mol
Monoisotopic Mass	474.15123791 g/mol
Topological Polar Surface Area	128 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	634
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