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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

CAS 1030825-21-8
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 Weight 474.5 g/mol
Molecular Formula C25H27FO6S
XLogP33
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass474.15123791 g/mol
Monoisotopic Mass474.15123791 g/mol
Topological Polar Surface Area128 Ų
Heavy Atom Count33
Formal Charge0
Complexity634
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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