(4S,4aS,8aS)-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 310359
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: [C@]1([C@@H]2[C@@H](NCC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: O[C@]1(CCN[C@@H]2[C@@H]1CCCC2)c1ccccc1
• InChI: InChI=1S/C15H21NO/c17-15(12-6-2-1-3-7-12)10-11-16-14-9-5-4-8-13(14)15/h1-3,6-7,13-14,16-17H,4-5,8-11H2/t13-,14-,15+/m0/s1
• InChIKey: JENIXYWBDVSBMO-SOUVJXGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-4-phenyl-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-4-phenyl-octahydro-1H-quinolin-4-ol
• Synonyms: rac-(4S,4aS,8aS)-4-phenyldecahydro-4-quinolinol

Database IDs

• CAS Number: 465536-44-1
• MDL Number: MFCD00810931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.029132
• LogD (pH = 7.4): -0.1312774
• Log P: 2.1726866
• Molar Refractivity: 69.0779 cm^3
• Polarizability: 27.605988 Å^3
• Polar Surface Area: 32.26 Å^2