(4aS,8aS)-2-(4-methylbenzoyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 203565
• Molecular Formular: C17H23NO2
• Molecular Mass: 273.37002
• Monoisotopic Mass: 273.17287898
• SMILES: N1(C(=O)c2ccc(cc2)C)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C17H23NO2/c1-13-5-7-14(8-6-13)16(19)18-11-10-17(20)9-3-2-4-15(17)12-18/h5-8,15,20H,2-4,9-12H2,1H3/t15-,17-/m0/s1
• InChIKey: YZXNMZOKTZMCBP-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(4-methylbenzoyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(4-methylbenzoyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164259475
• PubChem CID: 8721827

CALCULATED PROPERTIES

• Acid pKa: 14.470193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.365982
• LogD (pH = 7.4): 2.3659844
• Log P: 2.3659847
• Molar Refractivity: 80.0727 cm^3
• Polarizability: 30.65802 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds