[(1R,5R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

• ChemBase ID: 185293
• Molecular Formular: C20H29NO2
• Molecular Mass: 315.44976
• Monoisotopic Mass: 315.21982917
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)c1ccc(N(C)C)cc1)C)CO
• Canonical SMILES: OC[C@@]12COC([C@H](C2C)C(=CC1C)C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H29NO2/c1-13-10-14(2)20(11-22)12-23-19(18(13)15(20)3)16-6-8-17(9-7-16)21(4)5/h6-10,14-15,18-19,22H,11-12H2,1-5H3/t14?,15?,18-,19?,20+/m0/s1
• InChIKey: ARHZHRUTGKCDRK-FLRZNGAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,5R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
• IUPAC Traditional name: [(1R,5R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

Database IDs

• PubChem SID: 164241203
• PubChem CID: 16396246

CALCULATED PROPERTIES

• Acid pKa: 15.012656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.054871
• LogD (pH = 7.4): 3.1296537
• Log P: 3.1306956
• Molar Refractivity: 96.2765 cm^3
• Polarizability: 36.867058 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds