(2R,3S,5R)-3-(dimethylamino)-2,5-dihydroxyhexanal

• ChemBase ID: 126918
• Molecular Formular: C8H17NO3
• Molecular Mass: 175.22548
• Monoisotopic Mass: 175.12084341
• SMILES: O=C[C@H](O)[C@@H](N(C)C)C[C@H](O)C
• Canonical SMILES: O=C[C@@H]([C@@H](N(C)C)C[C@H](O)C)O
• InChI: InChI=1S/C8H17NO3/c1-6(11)4-7(9(2)3)8(12)5-10/h5-8,11-12H,4H2,1-3H3/t6-,7+,8+/m1/s1
• InChIKey: VTJCSBJRQLZNHE-CSMHCCOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,5R)-3-(dimethylamino)-2,5-dihydroxyhexanal
• IUPAC Traditional name: desosamine
• Synonyms: Desosamine

Database IDs

• CAS Number: 5779-39-5
• PubChem SID: 162221244
• PubChem CID: 168997
• CHEBI ID: 32540
• Chemspider ID: 147813
• Wikipedia Title: Desosamine

CALCULATED PROPERTIES

• Acid pKa: 12.962544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.622902
• LogD (pH = 7.4): -1.8552969
• Log P: -1.1224093
• Molar Refractivity: 46.4316 cm^3
• Polarizability: 18.331276 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true