(1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-D-glucitol

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Also known as: 866607-35-4, [(2r,3r,4r,5s,6s)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate, Ec 617-901-5, Schembl3403203, Dtxsid501045094, Amy18493

Molecular Formula

C₃₂H₃₃FO₉S

Molecular Weight

612.7 g/mol

InChI Key

XYBGJUIUCFENGS-IFUGWHCZSA-N

1 2D Structure

CAS 866607-35-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate

2.1.2 InChI

InChI=1S/C32H33FO9S/c1-17-6-7-23(14-24(17)15-26-12-13-28(43-26)22-8-10-25(33)11-9-22)29-31(40-20(4)36)32(41-21(5)37)30(39-19(3)35)27(42-29)16-38-18(2)34/h6-14,27,29-32H,15-16H2,1-5H3/t27-,29+,30-,31+,32+/m1/s1

2.1.3 InChI Key

XYBGJUIUCFENGS-IFUGWHCZSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CC3=CC=C(S3)C4=CC=C(C=C4)F

2.1.5 Isomeric SMILES

CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CC3=CC=C(S3)C4=CC=C(C=C4)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 866607-35-4

2. [(2r,3r,4r,5s,6s)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl Acetate

3. Ec 617-901-5

4. Schembl3403203

5. Dtxsid501045094

6. Amy18493

7. Cs-m2420

8. Ex-a2757

9. (1s)-2,3,4,6-tetra-o-acetyl-1,5-anhydro-1-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-d-glucitol

10. Cs-14704

11. C12678

12. A900541

13. (1 S)-2,3,4,6-tetra-o-acetyl-1,5-anhydro-1-(3-{[5-(4-fluoro-phenyl)-2-thienyl]methyl}-4-methylphenyl)-d-glucitol

14. (1s)-1,5-anhydro-1-c-(3-(5-(4-fluorophenyl)-2-thienylmethyl)-4-methylphenyl)-d-glucitol Tetraacetate

15. (1s)-1,5-anhydro-1-c-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-d-glucitol 2,3,4,6-tetraacetate

16. (1s)-2,3,4,6-tetra-o-acetyl-1,5-anhydro-1-(3-{[5-(4-fluoro-phenyl)-2-thienyl]methyl}-4-methylphenyl)-d-glucitol

17. (1s)-2,3,4,6-tetra-o-acetyl-1,5-anhydro-1-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-d-glucitol

18. (1s)-2-o,3-o,4-o,6-o-tetraacetyl-1,5-anhydro-1-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-d-glucitol

19. (2r,3r,4r,5s,6s)-2-(acetoxymethyl)-6-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)tetrahydro-2h-pyran-3,4,5-triyltriacetate

20. D-glucitol, 1,5-anhydro-1-c-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-, Tetraacetate, (1s)- (9ci)

21. D-glucitol,1,5-anhydro-1-c-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-,tetraacetate,(1s)- (9ci)

2.3 Create Date

2009-04-20

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₃FO₉S
Molecular Weight	612.7 g/mol
XLogP3	5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	13
Exact Mass	612.18293196 g/mol
Monoisotopic Mass	612.18293196 g/mol
Topological Polar Surface Area	143 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	986
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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