CAS 6564-72-3

1 2D Structure

CAS 6564-72-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

2.1.2 InChI

InChI=1S/C34H36O6/c35-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(40-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-35H,21-25H2/t30-,31-,32+,33-,34+/m1/s1

2.1.3 InChI Key

OGOMAWHSXRDAKZ-RUOAZZEASA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)COCC2C(C(C(C(O2)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 6564-72-3

2. 2,3,4,6-tetra-o-benzyl-d-glucopyranose

3. 2,3,4,6-tetra-o-benzyl-alpha-d-glucopyranose

4. (2s,3r,4s,5r,6r)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

5. 2,3,4,6-tetra-o-benzyl-a-d-glucopyranose

6. Mfcd00023849

7. 2,3,4,6-tetra-o-benzyl-alpha-glucopyranose

8. Schembl1457585

9. Dtxsid701223333

10. Zinc60023450

11. Akos016008732

12. Cs-w011468

13. As-14143

14. F11423

15. 2,3,4,6-tetra-o-benzyl-alpha-d-gluco-pyranose

16. 2-o,3-o,4-o,6-o-tetrabenzyl-alpha-d-glucopyranose

17. A-dglucopyranose,2,3,4,6-tetrakis-o-(phenylmethyl)-

18. 2,3,4,6-tetrakis-o-(phenylmethyl)-alpha-d-glucopyranose

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₃₆O₆
Molecular Weight	540.6 g/mol
XLogP3	5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	13
Exact Mass	540.25118886 g/mol
Monoisotopic Mass	540.25118886 g/mol
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	665
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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