1-[(1R,4aS,8aS)-4a-hydroxy-1-phenyl-decahydroisoquinolin-2-yl]ethan-1-one

• ChemBase ID: 188847
• Molecular Formular: C17H23NO2
• Molecular Mass: 273.37002
• Monoisotopic Mass: 273.17287898
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccccc1)CCCC2)O
• InChI: InChI=1S/C17H23NO2/c1-13(19)18-12-11-17(20)10-6-5-9-15(17)16(18)14-7-3-2-4-8-14/h2-4,7-8,15-16,20H,5-6,9-12H2,1H3/t15-,16-,17-/m0/s1
• InChIKey: QHWZFPYFIMNRFJ-ULQDDVLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,4aS,8aS)-4a-hydroxy-1-phenyl-decahydroisoquinolin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,4aS,8aS)-4a-hydroxy-1-phenyl-octahydroisoquinolin-2-yl]ethanone

Database IDs

• PubChem SID: 164244757
• PubChem CID: 11873903

CALCULATED PROPERTIES

• Acid pKa: 14.449755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7826279
• LogD (pH = 7.4): 1.7826289
• Log P: 1.782629
• Molar Refractivity: 78.6438 cm^3
• Polarizability: 30.95164 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Syn/Anti stereoisomers
• Classification: Rare Derivatives of Natural Compounds