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

• ChemBase ID: 202088
• Molecular Formular: C24H31NO2
• Molecular Mass: 365.50844
• Monoisotopic Mass: 365.23547924
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)Cc1ccc(cc1)C
• Canonical SMILES: COc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H31NO2/c1-18-10-12-19(13-11-18)17-25-16-15-24(26)14-6-5-8-21(24)23(25)20-7-3-4-9-22(20)27-2/h3-4,7,9-13,21,23,26H,5-6,8,14-17H2,1-2H3/t21-,23-,24-/m0/s1
• InChIKey: MRYHAXJYGJIWLN-XWGVYQGASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257998
• PubChem CID: 11875484

CALCULATED PROPERTIES

• Acid pKa: 14.451185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4778954
• LogD (pH = 7.4): 3.107309
• Log P: 4.6359577
• Molar Refractivity: 110.4896 cm^3
• Polarizability: 43.335827 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds