(1R,8R)-9,9-dimethyl-4-oxa-5-azatricyclo[6.1.1.02,6]deca-2,5-diene

• ChemBase ID: 194768
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c12[C@H]3C([C@H](C3)Cc1noc2)(C)C
• Canonical SMILES: CC1(C)[C@@H]2C[C@H]1c1c(C2)noc1
• InChI: InChI=1S/C10H13NO/c1-10(2)6-3-8(10)7-5-12-11-9(7)4-6/h5-6,8H,3-4H2,1-2H3
• InChIKey: GRGXIBOBMHBUAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,8R)-9,9-dimethyl-4-oxa-5-azatricyclo[6.1.1.0^2,^6]deca-2,5-diene
• IUPAC Traditional name: (1R,8R)-9,9-dimethyl-4-oxa-5-azatricyclo[6.1.1.0^2,^6]deca-2,5-diene

Database IDs

• PubChem SID: 164250678
• PubChem CID: 906927

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9167668
• LogD (pH = 7.4): 1.9167712
• Log P: 1.9167712
• Molar Refractivity: 46.2761 cm^3
• Polarizability: 17.585815 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds