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Chemistry

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Also known as: 10039-26-6, Lactose, monohydrate, Lactose hydrate, 64044-51-5, (2r,3r,4s,5r,6s)-2-(hydroxymethyl)-6-[(2r,3s,4r,5r)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;hydrate, Alpha-lactose,monohydrate

Molecular Formula

C₁₂H₂₄O₁₂

Molecular Weight

360.31 g/mol

InChI Key

WSVLPVUVIUVCRA-RJMJUYIDSA-N

1 2D Structure

Lactose Monohydrate API

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C12H22O11.H2O/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17;/h3-20H,1-2H2;1H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+;/m1./s1

2.1.3 InChI Key

WSVLPVUVIUVCRA-RJMJUYIDSA-N

2.1.4 Canonical SMILES

C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)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]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O.O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 10039-26-6

2. Lactose, Monohydrate

3. Lactose Hydrate

4. 64044-51-5

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

6. Alpha-lactose,monohydrate

7. Lactose Standard 5 %

8. D-(+)-lactose 1-hydrate

9. Schembl927652

10. Dtxsid301016679

11. Akos015915778

12. (3r,4r,5s,6r)-6-(hydroxymethyl)-5-((2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)tetrahydro-2h-pyran-2,3,4-triol Hydrate

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₄O₁₂
Molecular Weight	360.31 g/mol
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	4
Exact Mass	360.12677620 g/mol
Monoisotopic Mass	360.12677620 g/mol
Topological Polar Surface Area	191 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	382
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2