(1R,2R,4R,6R)-3,3,9-trimethyl-7-oxa-8-azatricyclo[4.3.0.02,4]non-8-en-6-yl acetate

• ChemBase ID: 183025
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: [C@@H]12C([C@@H]1C[C@@]1([C@H]2C(=NO1)C)OC(=O)C)(C)C
• Canonical SMILES: CC(=O)O[C@@]12ON=C([C@H]2[C@H]2[C@@H](C1)C2(C)C)C
• InChI: InChI=1S/C12H17NO3/c1-6-9-10-8(11(10,3)4)5-12(9,16-13-6)15-7(2)14/h8-10H,5H2,1-4H3/t8-,9+,10-,12-/m1/s1
• InChIKey: HMBZERLHUQKQFZ-DTHBNOIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R,6R)-3,3,9-trimethyl-7-oxa-8-azatricyclo[4.3.0.0^2,^4]non-8-en-6-yl acetate
• IUPAC Traditional name: (1R,2R,4R,6R)-3,3,9-trimethyl-7-oxa-8-azatricyclo[4.3.0.0^2,^4]non-8-en-6-yl acetate

Database IDs

• PubChem SID: 164238935
• PubChem CID: 872589

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7220663
• LogD (pH = 7.4): 1.7259202
• Log P: 1.7259697
• Molar Refractivity: 56.8011 cm^3
• Polarizability: 22.867363 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds