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Chemistry

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Also known as: 9004-34-6, (6s)-2-(hydroxymethyl)-6-[(3s)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol, Diethylaminoethyl cellulose, Cellulose, 2-(diethylamino)ethyl ether, Cellulosepulver, Deae-sephacel(r)

Molecular Formula

C₁₂H₂₂O₁₁

Molecular Weight

342.30 g/mol

InChI Key

GUBGYTABKSRVRQ-WFVLMXAXSA-N

A polysaccharide with glucose units linked as in CELLOBIOSE. It is the chief constituent of plant fibers, cotton being the purest natural form of the substance. As a raw material, it forms the basis for many derivatives used in chromatography, ion exchange materials, explosives manufacturing, and pharmaceutical preparations.

1 2D Structure

Cellulose

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C12H22O11/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/t3?,4?,5?,6?,7?,8?,9?,10-,11?,12+/m1/s1

2.1.3 InChI Key

GUBGYTABKSRVRQ-WFVLMXAXSA-N

2.1.4 Canonical SMILES

C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Acid, Polyanhydroglucuronic

2. Alpha Cellulose

3. Alpha-cellulose

4. Alphacel

5. Avicel

6. Cellulose

7. Heweten

8. Polyanhydroglucuronic Acid

9. Rayophane

10. Sulfite Cellulose

2.2.2 Depositor-Supplied Synonyms

1. 9004-34-6

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

3. Diethylaminoethyl Cellulose

4. Cellulose, 2-(diethylamino)ethyl Ether

5. Cellulosepulver

6. Deae-sephacel(r)

7. Diethylaminoethyl-sephacel(r)

8. Chebi:156274

9. Akos015895024

10. Express-ion(tm) Exchanger?? D Free Base, 60-130 Mum

11. (5s)-6-(hydroxymethyl)-5-{[(2s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,3,4-triol

12. Diethylaminoethyl-sephacel(r), Aqueous Ethanol Suspension, 40-160 Mum (wet), Exclusion Limit ~1,000,000 Da

2.3 Create Date

2007-07-12

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₂O₁₁
Molecular Weight	342.30 g/mol
XLogP3	-4.7
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	382
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1