1-O-[O-Nitrophenyl]-Beta-D-Galactopyranose

Status : experimental

Description

Includes ortho-, meta-, and para-nitrophenylgalactosides. [PubChem]

Chemical Classification

This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Phenolic glycosides

Organic compounds

Organooxygen compounds

Carbohydrates and carbohydrate conjugates

Glycosyl compounds

Calculated Property

kind Value Source
logP -0.58 ALOGPS
logS -1.2 ALOGPS
Water Solubility 2.06e+01 g/l ALOGPS
logP -0.66 ChemAxon
IUPAC Name (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol ChemAxon
Traditional IUPAC Name (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol ChemAxon
Molecular Weight 301.2494 ChemAxon
Monoisotopic Weight 301.079766461 ChemAxon
SMILES OC[C@@H]1O[C@H](OC2=CC=CC=C2[N+]([O-])=O)[C@@H](O)[C@H](O)[C@H]1O ChemAxon
Molecular Formula C12H15NO8 ChemAxon
InChI InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m0/s1 ChemAxon
InChIKey InChIKey=KUWPCJHYPSUOFW-SVNGYHJRSA-N ChemAxon
Polar Surface Area (PSA) 145.2 ChemAxon
Refractivity 67.51 ChemAxon
Polarizability 27.09 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 8 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 12.2 ChemAxon
pKa (strongest basic) -3 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Beta-galactosidase : in Escherichia coli (strain K12)