(1R,4aS,8aS)-2-(2,4-dimethoxybenzoyl)-1-(2,5-dimethoxyphenyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 198407
• Molecular Formular: C26H33NO6
• Molecular Mass: 455.54332
• Monoisotopic Mass: 455.23078778
• SMILES: N1([C@@H](c2c(ccc(c2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)C(=O)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)N1CC[C@@]2([C@H]([C@@H]1c1cc(OC)ccc1OC)CCCC2)O
• InChI: InChI=1S/C26H33NO6/c1-30-17-9-11-22(32-3)20(15-17)24-21-7-5-6-12-26(21,29)13-14-27(24)25(28)19-10-8-18(31-2)16-23(19)33-4/h8-11,15-16,21,24,29H,5-7,12-14H2,1-4H3/t21-,24-,26-/m0/s1
• InChIKey: YWLMQUYGBUSDIY-CVJWPJSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-2-(2,4-dimethoxybenzoyl)-1-(2,5-dimethoxyphenyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-2-(2,4-dimethoxybenzoyl)-1-(2,5-dimethoxyphenyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164254317
• PubChem CID: 16399174

CALCULATED PROPERTIES

• Acid pKa: 14.449584
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.006117
• LogD (pH = 7.4): 3.0061183
• Log P: 3.0061183
• Molar Refractivity: 125.1671 cm^3
• Polarizability: 48.573853 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds