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

• ChemBase ID: 185156
• Molecular Formular: C22H31NO3
• Molecular Mass: 357.48644
• Monoisotopic Mass: 357.23039386
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)c1ccc(N(C)C)cc1)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@@]12COC([C@H](C2C)C(=CC1C)C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H31NO3/c1-14-11-15(2)22(12-25-17(4)24)13-26-21(20(14)16(22)3)18-7-9-19(10-8-18)23(5)6/h7-11,15-16,20-21H,12-13H2,1-6H3/t15?,16?,20-,21?,22+/m0/s1
• InChIKey: UFMOTNAISQKEDK-OHLZKJTDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241066
• PubChem CID: 44891292

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4959965
• LogD (pH = 7.4): 3.570779
• Log P: 3.571821
• Molar Refractivity: 105.428 cm^3
• Polarizability: 40.686188 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds