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

• ChemBase ID: 194816
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: [C@@]12([C@H]([C@H]3C([C@@H]3C1)(C)C)C(=NO2)C)OC(=O)c1ccccc1
• Canonical SMILES: CC1=NO[C@]2([C@@H]1[C@@H]1[C@H](C1(C)C)C2)OC(=O)c1ccccc1
• InChI: InChI=1S/C17H19NO3/c1-10-13-14-12(16(14,2)3)9-17(13,21-18-10)20-15(19)11-7-5-4-6-8-11/h4-8,12-14H,9H2,1-3H3/t12-,13+,14-,17-/m1/s1
• InChIKey: XQARVZWMMRTXAN-UMPJEAMMSA-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 benzoate
• 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 benzoate

Database IDs

• PubChem SID: 164250726
• PubChem CID: 906949

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7777524
• LogD (pH = 7.4): 3.780114
• Log P: 3.780144
• Molar Refractivity: 77.4716 cm^3
• Polarizability: 30.558811 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds