1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal

2.1.2 InChI

InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1

2.1.3 InChI Key

DKXNBNKWCZZMJT-WELRSGGNSA-N

2.1.4 Canonical SMILES

C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O

2.1.5 Isomeric SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

BM3MOX055H

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. D-cellbiose

2. (2r,3r,4r,5r)-2,3,5,6-tetrahydroxy-4-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)hexanal

3. (2r,3r,4r,5r)-2,3,5,6-tetrahydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal

4. (3s,4r,6s)-2-(hydroxymethyl)-6-[(3s,4s,6r)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

5. Cellobiose [mi]

6. D-(+)-cellobiose, 98%

7. Schembl617749

8. D-(+)-cellobiose, >=98%

9. Zinc13541008

10. Akos025312436

11. 4-beta-d-glucopyransoyl-d-glucopyranose

12. Ak162390

13. 4-o-.beta.-d-glucopyranosyl-d-glucose

14. D-(+)-cellobiose, For Microbiology, >=99.0%

15. 4-.beta.-d-glucopyranosyl-d-glucopyranose

16. Wurcs=2.0/2,2,1/[o2122h][a2122h-1b_1-5]/1-2/a4-b1

17. (2r,3r,4r,5r)-2,3,5,6-tetrahydroxy-4-((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)hexanal

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₂O₁₁
Molecular Weight	342.30 g/mol
XLogP3	-5
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	342.11621151 g/mol
Monoisotopic Mass	342.11621151 g/mol
Topological Polar Surface Area	197 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	367
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

D-Cellbiose