1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C12H22O11/c13-1-5-6(16)7(17)8(18)11(22-5)23-9-4(15)2-21-12(20,3-14)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12+/m1/s1

2.1.3 InChI Key

NBGXQZRRLOGAJF-WJONTELPSA-N

2.1.4 Canonical SMILES

C1C(C(C(C(O1)(CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)O

2.1.5 Isomeric SMILES

C1[C@H]([C@H]([C@@H]([C@@](O1)(CO)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 85026-53-5

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

3. 3-quinolinol, 8-methyl-

4. 4-o-beta-d-galactopyranosyl-alpha-d-fructopyranose

5. Schembl6833484

6. Dtxsid501260218

7. Zinc95864989

8. (2s,3s,4r,5r)-2-(hydroxymethyl)-4-((2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)tetrahydro-2h-pyran-2,3,5-triol

2.3 Create Date

2012-12-01

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₂O₁₁
Molecular Weight	342.30 g/mol
XLogP3	-4.4
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	342.11621151 g/mol
Monoisotopic Mass	342.11621151 g/mol
Topological Polar Surface Area	190 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	395
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

A-Lactulose