CAS 554-91-6|gentiobiose|(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol|β-GENTIOBIOSE|6-O-β-D-Glucopyranosyl-D-glucose|a...

General Information

Structure

Molecular Formula

C₁₂H₂₂O₁₁

Molecular Mass

342.29648

Exact Mass

342.11621152

Charge

InChI

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

InChIKey

DLRVVLDZNNYCBX-LIZSDCNHSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

LogD (pH = 7.4)

-4.70

LogD (pH = 5.5)

-4.70

Log P

-4.70

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

11.25

Polar Surface Area

189.53

Polarizability

32.22

Molar Refractivity

68.34

LOG S

0.23

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

gentiobiose

IUPAC name

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

Synonyms

β-GENTIOBIOSE6-O-β-D-Glucopyranosyl-D-glucoseamygdaloseGentiobiosebeta-gentiobiosebeta-D-glucosyl-(1->6)-beta-D-glucoseGlcb1-6GlcbGlcbeta1-6Glcbetabeta-D-Glc-(1->6)-beta-D-Glc6-O-beta-D-glucopyranosyl-beta-D-glucopyranosebeta-D-Glcp-(1->6)-beta-D-Glcp

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem CID

PubChem SID

Chemspider ID