(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methyl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 201716
• Molecular Formular: C24H29NO3
• Molecular Mass: 379.49196
• Monoisotopic Mass: 379.21474379
• SMILES: N1([C@@H](c2cc3c(OCO3)cc2)[C@H]2[C@](CC1)(O)CCCC2)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC[C@@]2([C@H]([C@@H]1c1ccc3c(c1)OCO3)CCCC2)O
• InChI: InChI=1S/C24H29NO3/c1-17-5-7-18(8-6-17)15-25-13-12-24(26)11-3-2-4-20(24)23(25)19-9-10-21-22(14-19)28-16-27-21/h5-10,14,20,23,26H,2-4,11-13,15-16H2,1H3/t20-,23-,24-/m0/s1
• InChIKey: QKQZEKKTBGAMSI-OYDLWJJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methyl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methyl]-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164257626
• PubChem CID: 11875443

CALCULATED PROPERTIES

• Acid pKa: 14.451318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4008716
• LogD (pH = 7.4): 3.1100883
• Log P: 4.4168625
• Molar Refractivity: 109.7933 cm^3
• Polarizability: 43.253468 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds