(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(nitromethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

• ChemBase ID: 167750
• Molecular Formular: C12H19NO7
• Molecular Mass: 289.28176
• Monoisotopic Mass: 289.11615195
• SMILES: [C@@H]12[C@@H]([C@H]3[C@H](O[C@H]1C[N+](=O)[O-])OC(O3)(C)C)OC(O2)(C)C
• Canonical SMILES: [O-][N+](=O)C[C@@H]1O[C@@H]2OC(O[C@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C12H19NO7/c1-11(2)17-7-6(5-13(14)15)16-10-9(8(7)18-11)19-12(3,4)20-10/h6-10H,5H2,1-4H3/t6-,7+,8+,9-,10-/m1/s1
• InChIKey: QJFHJCOBVKZJKK-SOYHJAILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(nitromethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane
• IUPAC Traditional name: (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(nitromethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane
• Synonyms: 6-Deoxy-1,2:3,4-bis-O-(1-methylethylidene)-6-nitro-α-D-galactopyranose; 1,2:3,4-Di-O-isopropylidene-6-deoxy-6-nitro-α-D-galactopyranose

Database IDs

• CAS Number: 90367-90-1
• PubChem SID: 162261883
• PubChem CID: 71316213

CALCULATED PROPERTIES

• Acid pKa: 4.96528
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.36616677
• LogD (pH = 7.4): -1.3078413
• Log P: 1.0104218
• Molar Refractivity: 64.6637 cm^3
• Polarizability: 26.272583 Å^3
• Polar Surface Area: 91.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 75-77°C

Safety Information

• Storage Condition: -20°C Freezer