(1R,4aS,8aS)-1-[4-(prop-2-en-1-yloxy)phenyl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 190322
• Molecular Formular: C18H25NO2
• Molecular Mass: 287.3966
• Monoisotopic Mass: 287.18852905
• SMILES: [C@H]12[C@@H](NCC[C@@]1(O)CCCC2)c1ccc(cc1)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1)[C@@H]1NCC[C@@]2([C@H]1CCCC2)O
• InChI: InChI=1S/C18H25NO2/c1-2-13-21-15-8-6-14(7-9-15)17-16-5-3-4-10-18(16,20)11-12-19-17/h2,6-9,16-17,19-20H,1,3-5,10-13H2/t16-,17-,18-/m0/s1
• InChIKey: IZIPJUDDGSBLQV-BZSNNMDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-[4-(prop-2-en-1-yloxy)phenyl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-1-[4-(prop-2-en-1-yloxy)phenyl]-octahydro-1H-isoquinolin-4a-ol

Database IDs

• PubChem SID: 164246232
• PubChem CID: 7079208

CALCULATED PROPERTIES

• Acid pKa: 14.45222
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38178483
• LogD (pH = 7.4): 0.8937514
• Log P: 2.7462652
• Molar Refractivity: 84.7038 cm^3
• Polarizability: 33.557285 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds