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

• ChemBase ID: 201614
• Molecular Formular: C24H29NO4
• Molecular Mass: 395.49136
• Monoisotopic Mass: 395.20965841
• SMILES: N1(C(=O)c2c(OC)cccc2)[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)c1ccccc1OC
• InChI: InChI=1S/C24H29NO4/c1-28-18-12-10-17(11-13-18)22-20-8-5-6-14-24(20,27)15-16-25(22)23(26)19-7-3-4-9-21(19)29-2/h3-4,7,9-13,20,22,27H,5-6,8,14-16H2,1-2H3/t20-,22-,24-/m0/s1
• InChIKey: DQOKXAPRQQEBJF-SSPYTLHUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257524
• PubChem CID: 7088277

CALCULATED PROPERTIES

• Acid pKa: 14.449721
• 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: 43.522766 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds