(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 198630
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: c1([C@H]2[C@H]3[C@](CCN2)(O)CCCC3)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1[C@@H]1NCC[C@@]2([C@H]1CCCC2)O
• InChI: InChI=1S/C17H25NO3/c1-20-12-6-7-13(15(11-12)21-2)16-14-5-3-4-8-17(14,19)9-10-18-16/h6-7,11,14,16,18-19H,3-5,8-10H2,1-2H3/t14-,16-,17-/m0/s1
• InChIKey: HKAXPSOXPITRAT-XIRDDKMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-octahydro-1H-isoquinolin-4a-ol

Database IDs

• PubChem SID: 164254540
• PubChem CID: 907797

CALCULATED PROPERTIES

• Acid pKa: 14.452081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0728111
• LogD (pH = 7.4): 0.52210927
• Log P: 1.8573442
• Molar Refractivity: 82.0043 cm^3
• Polarizability: 32.6202 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds