2-(2,4-dimethoxybenzoyl)-1-(2,4-dimethoxyphenyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 207967
• Molecular Formular: C26H33NO6
• Molecular Mass: 455.54332
• Monoisotopic Mass: 455.23078778
• SMILES: N1(C(=O)c2c(cc(cc2)OC)OC)C(c2c(cc(cc2)OC)OC)C2C(CC1)(O)CCCC2
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)N1CCC2(C(C1c1ccc(cc1OC)OC)CCCC2)O
• InChI: InChI=1S/C26H33NO6/c1-30-17-8-10-19(22(15-17)32-3)24-21-7-5-6-12-26(21,29)13-14-27(24)25(28)20-11-9-18(31-2)16-23(20)33-4/h8-11,15-16,21,24,29H,5-7,12-14H2,1-4H3
• InChIKey: LKCHWBLYNORGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263877
• PubChem CID: 4833860

CALCULATED PROPERTIES

• Acid pKa: 14.449586
• 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: 48.574745 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds