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

• ChemBase ID: 310489
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: [C@@]12([C@H](CNCC1)CCCC2)O
• Canonical SMILES: O[C@@]12CCCC[C@H]2CNCC1
• InChI: InChI=1S/C9H17NO/c11-9-4-2-1-3-8(9)7-10-6-5-9/h8,10-11H,1-7H2/t8-,9-/m0/s1
• InChIKey: JCCPJOSXNCXEPE-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81562-77-8
• MDL Number: MFCD03448302

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8230972
• LogD (pH = 7.4): -2.023895
• Log P: 0.3884465
• Molar Refractivity: 44.7951 cm^3
• Polarizability: 17.993933 Å^3
• Polar Surface Area: 32.26 Å^2