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

• ChemBase ID: 201013
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: [C@@H]1([C@H]2[C@](CCN1)(O)CCCC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1[C@@H]1NCC[C@@]2([C@H]1CCCC2)O
• InChI: InChI=1S/C16H23NO2/c1-19-14-8-3-2-6-12(14)15-13-7-4-5-9-16(13,18)10-11-17-15/h2-3,6,8,13,15,17-18H,4-5,7,9-11H2,1H3/t13-,15-,16-/m0/s1
• InChIKey: DWFHSNCUMBKUCN-BPUTZDHNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256923
• PubChem CID: 908690

CALCULATED PROPERTIES

• Acid pKa: 14.452081
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.95307016
• LogD (pH = 7.4): 0.60659045
• Log P: 2.0150154
• Molar Refractivity: 75.5411 cm^3
• Polarizability: 30.107561 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds