(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methyl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 199608
• Molecular Formular: C25H33NO3
• Molecular Mass: 395.53442
• Monoisotopic Mass: 395.24604392
• SMILES: N1([C@@H](c2cc(c(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc(ccc1OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C25H33NO3/c1-18-7-9-19(10-8-18)17-26-15-14-25(27)13-5-4-6-21(25)24(26)20-11-12-22(28-2)23(16-20)29-3/h7-12,16,21,24,27H,4-6,13-15,17H2,1-3H3/t21-,24-,25-/m0/s1
• InChIKey: QZYSXKPKTXYODP-TUSQITKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methyl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methyl]-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164255518
• PubChem CID: 11875248

CALCULATED PROPERTIES

• Acid pKa: 14.451318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4327729
• LogD (pH = 7.4): 3.129228
• Log P: 4.4782867
• Molar Refractivity: 116.9528 cm^3
• Polarizability: 45.83432 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds