9-{[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonanoic acid

• ChemBase ID: 169551
• Molecular Formular: C15H28O8
• Molecular Mass: 336.37802
• Monoisotopic Mass: 336.17841786
• SMILES: [C@H]1([C@@H](C([C@H](OC1CO)OCCCCCCCCC(=O)O)O)O)O
• Canonical SMILES: OCC1O[C@H](OCCCCCCCCC(=O)O)C([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C15H28O8/c16-9-10-12(19)13(20)14(21)15(23-10)22-8-6-4-2-1-3-5-7-11(17)18/h10,12-16,19-21H,1-9H2,(H,17,18)/t10?,12-,13-,14?,15-/m0/s1
• InChIKey: PNKLPLHMJDGCNY-ZPBLEOKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonanoic acid
• IUPAC Traditional name: 9-{[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonanoic acid
• Synonyms: 8-Carboxyoctyl α-D-Galactopyranoside; 9-(α-D-Galactopyranosyloxy)nonanoic Acid

Database IDs

• PubChem SID: 162263683
• PubChem CID: 71317030

CALCULATED PROPERTIES

• Acid pKa: 4.8340716
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.813112
• LogD (pH = 7.4): -2.5851889
• Log P: -0.06291214
• Molar Refractivity: 79.2186 cm^3
• Polarizability: 32.209045 Å^3
• Polar Surface Area: 136.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Light Yellow Solid
• Melting Point: 76-82°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - G154930

An impurity in the production of 9-(β-D-Galactopyranosyloxy)nonanoic Acid.