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

• ChemBase ID: 184702
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: [C@@H]12C([C@@H]1C[C@@]1([C@H]2C(=NO1)C)O)(C)C
• Canonical SMILES: CC1=NO[C@]2([C@@H]1[C@H]1[C@H](C1(C)C)C2)O
• InChI: InChI=1S/C10H15NO2/c1-5-7-8-6(9(8,2)3)4-10(7,12)13-11-5/h6-8,12H,4H2,1-3H3/t6-,7+,8-,10-/m1/s1
• InChIKey: GZCUMBXVOIWKDO-IBCQBUCCSA-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-ol
• 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-ol

Database IDs

• PubChem SID: 164240612
• PubChem CID: 928756

CALCULATED PROPERTIES

• Acid pKa: 11.047737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2791369
• LogD (pH = 7.4): 1.2846742
• Log P: 1.2848442
• Molar Refractivity: 47.6496 cm^3
• Polarizability: 19.018587 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds