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

• ChemBase ID: 201377
• Molecular Formular: C25H31NO2
• Molecular Mass: 377.51914
• Monoisotopic Mass: 377.23547924
• SMILES: [C@H]12[C@@H](N(CC[C@@]1(O)CCCC2)C/C=C/c1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1N(C/C=C/c2ccccc2)CC[C@@]2([C@H]1CCCC2)O
• InChI: InChI=1S/C25H31NO2/c1-28-22-14-12-21(13-15-22)24-23-11-5-6-16-25(23,27)17-19-26(24)18-7-10-20-8-3-2-4-9-20/h2-4,7-10,12-15,23-24,27H,5-6,11,16-19H2,1H3/b10-7+/t23-,24-,25-/m0/s1
• InChIKey: ZQETVXUYNZWBDD-NJPCBVKTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257287
• PubChem CID: 7088152

CALCULATED PROPERTIES

• Acid pKa: 14.451321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6323234
• LogD (pH = 7.4): 3.300377
• Log P: 4.7324524
• Molar Refractivity: 115.767 cm^3
• Polarizability: 45.10434 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