1-(2,5-dimethoxyphenyl)-2-(2-methoxybenzoyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 200035
• Molecular Formular: C25H31NO5
• Molecular Mass: 425.51734
• Monoisotopic Mass: 425.2202231
• SMILES: N1(C(c2c(ccc(c2)OC)OC)C2C(CC1)(O)CCCC2)C(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccc(c(c1)C1N(CCC2(C1CCCC2)O)C(=O)c1ccccc1OC)OC
• InChI: InChI=1S/C25H31NO5/c1-29-17-11-12-22(31-3)19(16-17)23-20-9-6-7-13-25(20,28)14-15-26(23)24(27)18-8-4-5-10-21(18)30-2/h4-5,8,10-12,16,20,23,28H,6-7,9,13-15H2,1-3H3
• InChIKey: ZWTWXJZUUOVCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxyphenyl)-2-(2-methoxybenzoyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: 1-(2,5-dimethoxyphenyl)-2-(2-methoxybenzoyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164255945
• PubChem CID: 3691451

CALCULATED PROPERTIES

• Acid pKa: 14.449584
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1637886
• LogD (pH = 7.4): 3.1637895
• Log P: 3.1637895
• Molar Refractivity: 118.7039 cm^3
• Polarizability: 46.045338 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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