CAS 33404-34-1|(3R,4R,5S,6R)-5-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-tri...

General Information

Structure

Molecular Formula

C₁₈H₃₂O₁₆

Molecular Mass

504.43708

Exact Mass

504.16903494

Charge

InChI

InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5+,6+,7-,8+,9+,10+,11+,12-,13-,14+,15+,16?,17+,18+/m0/s1

InChIKey

FYGDTMLNYKFZSV-NOPPUAFBSA-N

Canonic Smiles

OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC([C@@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

11.215222

H Acceptors

H Donor

LogD (pH = 5.5)

-6.474211

LogD (pH = 7.4)

-6.474277

Log P

-6.4742107

Molar Refractivity

100.75

Polarizability

42.784054

Polar Surface Area

268.68

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

(3R,4R,5S,6R)-5-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

Synonyms

D-(+)-Cellotriose

IUPAC Traditional name

(3R,4R,5S,6R)-5-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties