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

• ChemBase ID: 201374
• Molecular Formular: C25H31NO4
• Molecular Mass: 409.51794
• Monoisotopic Mass: 409.22530848
• SMILES: N1(C(=O)c2c(OC)cccc2)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)c1ccccc1OC
• InChI: InChI=1S/C25H31NO4/c1-3-30-22-14-7-4-10-18(22)23-20-12-8-9-15-25(20,28)16-17-26(23)24(27)19-11-5-6-13-21(19)29-2/h4-7,10-11,13-14,20,23,28H,3,8-9,12,15-17H2,1-2H3/t20-,23-,25-/m0/s1
• InChIKey: MSNAJPITWAXSRH-OPHFCASCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257284
• PubChem CID: 7088150

CALCULATED PROPERTIES

• Acid pKa: 14.449586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.678268
• LogD (pH = 7.4): 3.6782687
• Log P: 3.678269
• Molar Refractivity: 116.9893 cm^3
• Polarizability: 45.364124 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds