(3R,4R,5R,6S)-2-[(4,5-dimethyl-2-nitrophenyl)amino]-6-methyloxane-3,4,5-triol

• ChemBase ID: 193776
• Molecular Formular: C14H20N2O6
• Molecular Mass: 312.3184
• Monoisotopic Mass: 312.13213637
• SMILES: c1([N+](=O)[O-])c(NC2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)cc(c(c1)C)C
• Canonical SMILES: O[C@H]1C(O[C@H]([C@@H]([C@H]1O)O)C)Nc1cc(C)c(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C14H20N2O6/c1-6-4-9(10(16(20)21)5-7(6)2)15-14-13(19)12(18)11(17)8(3)22-14/h4-5,8,11-15,17-19H,1-3H3/t8-,11-,12+,13+,14?/m0/s1
• InChIKey: MEJQLABEQDUQTJ-RSQABMPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5R,6S)-2-[(4,5-dimethyl-2-nitrophenyl)amino]-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: (3R,4R,5R,6S)-2-[(4,5-dimethyl-2-nitrophenyl)amino]-6-methyloxane-3,4,5-triol

Database IDs

• PubChem SID: 164249686
• PubChem CID: 16398181

CALCULATED PROPERTIES

• Acid pKa: 9.780175
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.695777
• LogD (pH = 7.4): 1.6940827
• Log P: 1.6957988
• Molar Refractivity: 79.7773 cm^3
• Polarizability: 29.875744 Å^3
• Polar Surface Area: 127.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds