2-(2-methoxybenzoyl)-1-(2-methoxyphenyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 200675
• Molecular Formular: C24H29NO4
• Molecular Mass: 395.49136
• Monoisotopic Mass: 395.20965841
• SMILES: N1(C(=O)c2c(OC)cccc2)C(C2C(CC1)(O)CCCC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)N1CCC2(C(C1c1ccccc1OC)CCCC2)O
• InChI: InChI=1S/C24H29NO4/c1-28-20-12-5-3-9-17(20)22-19-11-7-8-14-24(19,27)15-16-25(22)23(26)18-10-4-6-13-21(18)29-2/h3-6,9-10,12-13,19,22,27H,7-8,11,14-16H2,1-2H3
• InChIKey: NBHZLWPZRRNUGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256585
• PubChem CID: 3747871

CALCULATED PROPERTIES

• Acid pKa: 14.449586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.32146
• LogD (pH = 7.4): 3.3214607
• Log P: 3.321461
• Molar Refractivity: 112.2407 cm^3
• Polarizability: 43.523033 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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