[(1R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

• ChemBase ID: 181371
• Molecular Formular: C18H25NO2
• Molecular Mass: 287.3966
• Monoisotopic Mass: 287.18852905
• SMILES: [C@H]12C(OC[C@@](C2)(CC=C1C)CO)c1ccc(N(C)C)cc1
• Canonical SMILES: OC[C@@]12COC([C@H](C2)C(=CC1)C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H25NO2/c1-13-8-9-18(11-20)10-16(13)17(21-12-18)14-4-6-15(7-5-14)19(2)3/h4-8,16-17,20H,9-12H2,1-3H3/t16-,17?,18-/m1/s1
• InChIKey: YIYYMQXKZZQRCR-GVYDCBATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
• IUPAC Traditional name: [(1R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

Database IDs

• PubChem SID: 164237281
• PubChem CID: 16395188

CALCULATED PROPERTIES

• Acid pKa: 15.028772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4808264
• LogD (pH = 7.4): 2.5556154
• Log P: 2.5566573
• Molar Refractivity: 87.1793 cm^3
• Polarizability: 33.178394 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds