(2R,6R,7S)-9-hexyl-7-nitro-3,11-dioxa-9-azatricyclo[4.3.1.12,5]undecan-8-one

• ChemBase ID: 183111
• Molecular Formular: C14H22N2O5
• Molecular Mass: 298.33488
• Monoisotopic Mass: 298.15287181
• SMILES: C1(=O)[C@H]([C@@H]2CC(N1CCCCCC)[C@@H]1OC2CO1)[N+](=O)[O-]
• Canonical SMILES: CCCCCCN1C2C[C@@H]([C@@H](C1=O)[N+](=O)[O-])C1O[C@@H]2OC1
• InChI: InChI=1S/C14H22N2O5/c1-2-3-4-5-6-15-10-7-9(11-8-20-14(10)21-11)12(13(15)17)16(18)19/h9-12,14H,2-8H2,1H3/t9-,10?,11?,12-,14+/m0/s1
• InChIKey: WRSQMKVZNKWHLO-LSVNJBQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R,7S)-9-hexyl-7-nitro-3,11-dioxa-9-azatricyclo[4.3.1.1^2,^5]undecan-8-one
• IUPAC Traditional name: (2R,6R,7S)-9-hexyl-7-nitro-3,11-dioxa-9-azatricyclo[4.3.1.1^2,^5]undecan-8-one

Database IDs

• PubChem SID: 164239021
• PubChem CID: 16395620

CALCULATED PROPERTIES

• Acid pKa: 6.0736237
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5344177
• LogD (pH = 7.4): 0.29732046
• Log P: 1.6370819
• Molar Refractivity: 72.8859 cm^3
• Polarizability: 28.957829 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds