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

• ChemBase ID: 208097
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: [C@H]12[C@@H](NCC[C@@]1(O)CCCC2)c1ccccc1
• Canonical SMILES: O[C@@]12CCCC[C@H]2[C@@H](NCC1)c1ccccc1
• InChI: InChI=1S/C15H21NO/c17-15-9-5-4-8-13(15)14(16-11-10-15)12-6-2-1-3-7-12/h1-3,6-7,13-14,16-17H,4-5,8-11H2/t13-,14-,15-/m0/s1
• InChIKey: NRCWMRBKHVZROJ-KKUMJFAQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264007
• PubChem CID: 780248

CALCULATED PROPERTIES

• Acid pKa: 14.452222
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9746133
• LogD (pH = 7.4): 0.23492569
• Log P: 2.1726866
• Molar Refractivity: 69.0779 cm^3
• Polarizability: 27.608282 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Rare Derivatives of Natural Compounds