(3R,4R,6S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol

• ChemBase ID: 188469
• Molecular Formular: C12H15NO8
• Molecular Mass: 301.2494
• Monoisotopic Mass: 301.07976645
• SMILES: [C@@H]1(C([C@@H]([C@H](C(O1)CO)O)O)O)Oc1c([N+](=O)[O-])cccc1
• Canonical SMILES: OCC1O[C@@H](Oc2ccccc2[N+](=O)[O-])C([C@@H]([C@H]1O)O)O
• 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
• InChIKey: KUWPCJHYPSUOFW-AUCPDYOHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,6S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
• IUPAC Traditional name: (3R,4R,6S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164244379
• PubChem CID: 2783864

CALCULATED PROPERTIES

• Acid pKa: 12.200035
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.6584035
• LogD (pH = 7.4): -0.6584103
• Log P: -0.6584034
• Molar Refractivity: 67.508 cm^3
• Polarizability: 26.654507 Å^3
• Polar Surface Area: 145.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds