(1R,4aS,8aS)-1-(2-methoxyphenyl)-2-[(2E)-3-phenylprop-2-en-1-yl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 202077
• Molecular Formular: C25H31NO2
• Molecular Mass: 377.51914
• Monoisotopic Mass: 377.23547924
• SMILES: [C@@H]1([C@H]2[C@](CCN1C/C=C/c1ccccc1)(O)CCCC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1[C@@H]1N(C/C=C/c2ccccc2)CC[C@@]2([C@H]1CCCC2)O
• InChI: InChI=1S/C25H31NO2/c1-28-23-15-6-5-13-21(23)24-22-14-7-8-16-25(22,27)17-19-26(24)18-9-12-20-10-3-2-4-11-20/h2-6,9-13,15,22,24,27H,7-8,14,16-19H2,1H3/b12-9+/t22-,24-,25-/m0/s1
• InChIKey: CSALCCKLWJOGTI-YWGNUGLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-(2-methoxyphenyl)-2-[(2E)-3-phenylprop-2-en-1-yl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-1-(2-methoxyphenyl)-2-[(2E)-3-phenylprop-2-en-1-yl]-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164257987
• PubChem CID: 7088477

CALCULATED PROPERTIES

• Acid pKa: 14.451185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7282102
• LogD (pH = 7.4): 3.4420643
• Log P: 4.7324524
• Molar Refractivity: 115.767 cm^3
• Polarizability: 45.104614 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds