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

• ChemBase ID: 198494
• Molecular Formular: C25H31NO3
• Molecular Mass: 393.51854
• Monoisotopic Mass: 393.23039386
• SMILES: [C@H]1(c2cc(c(cc2)O)OC)[C@H]2[C@](CCN1C/C=C/c1ccccc1)(O)CCCC2
• Canonical SMILES: COc1cc(ccc1O)[C@@H]1N(C/C=C/c2ccccc2)CC[C@@]2([C@H]1CCCC2)O
• InChI: InChI=1S/C25H31NO3/c1-29-23-18-20(12-13-22(23)27)24-21-11-5-6-14-25(21,28)15-17-26(24)16-7-10-19-8-3-2-4-9-19/h2-4,7-10,12-13,18,21,24,27-28H,5-6,11,14-17H2,1H3/b10-7+/t21-,24-,25-/m0/s1
• InChIKey: XOZQFEQVRDICDF-MEBXIBCJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254404
• PubChem CID: 7086096

CALCULATED PROPERTIES

• Acid pKa: 9.943492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5388496
• LogD (pH = 7.4): 3.2855399
• Log P: 4.257347
• Molar Refractivity: 117.7479 cm^3
• Polarizability: 45.679592 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds