(1R,4aS,8aS)-2-benzoyl-1-(4-methoxyphenyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 200882
• Molecular Formular: C23H27NO3
• Molecular Mass: 365.46538
• Monoisotopic Mass: 365.19909373
• SMILES: N1(C(=O)c2ccccc2)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)c1ccccc1
• InChI: InChI=1S/C23H27NO3/c1-27-19-12-10-17(11-13-19)21-20-9-5-6-14-23(20,26)15-16-24(21)22(25)18-7-3-2-4-8-18/h2-4,7-8,10-13,20-21,26H,5-6,9,14-16H2,1H3/t20-,21-,23-/m0/s1
• InChIKey: RTQPKUXSROKHRJ-FUDKSRODSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256792
• PubChem CID: 7087955

CALCULATED PROPERTIES

• Acid pKa: 14.449721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4791305
• LogD (pH = 7.4): 3.4791322
• Log P: 3.4791322
• Molar Refractivity: 105.7775 cm^3
• Polarizability: 41.00413 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds