(1R,7aR)-4-methyl-1-(4-nitrophenyl)-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium bromide

• ChemBase ID: 185921
• Molecular Formular: C12H15BrN2O4
• Molecular Mass: 331.1625
• Monoisotopic Mass: 330.02151897
• SMILES: [N+]12([C@@H]([C@H](OC1)c1ccc([N+](=O)[O-])cc1)COC2)C.[Br-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)[C@H]1OC[N+]2([C@@H]1COC2)C.[Br-]
• InChI: InChI=1S/C12H15N2O4.BrH/c1-14-7-17-6-11(14)12(18-8-14)9-2-4-10(5-3-9)13(15)16;/h2-5,11-12H,6-8H2,1H3;1H/q+1;/p-1/t11-,12-,14?;/m1./s1
• InChIKey: SWNYUWUOMDZHJE-NKXVLAAZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7aR)-4-methyl-1-(4-nitrophenyl)-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium bromide
• IUPAC Traditional name: (1R,7aR)-4-methyl-1-(4-nitrophenyl)-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium bromide

Database IDs

• PubChem SID: 164241831
• PubChem CID: 52993442

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4049747
• LogD (pH = 7.4): -2.4049747
• Log P: -2.4049747
• Molar Refractivity: 74.9474 cm^3
• Polarizability: 24.689209 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Rare Derivatives of Natural Compounds