1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]butan-1-one

• ChemBase ID: 198638
• Molecular Formular: C21H31NO4
• Molecular Mass: 361.47514
• Monoisotopic Mass: 361.22530848
• SMILES: [C@H]1(N(C(=O)CCC)CC[C@@]2([C@H]1CCCC2)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: CCCC(=O)N1CC[C@@]2([C@H]([C@@H]1c1cc(OC)ccc1OC)CCCC2)O
• InChI: InChI=1S/C21H31NO4/c1-4-7-19(23)22-13-12-21(24)11-6-5-8-17(21)20(22)16-14-15(25-2)9-10-18(16)26-3/h9-10,14,17,20,24H,4-8,11-13H2,1-3H3/t17-,20-,21-/m0/s1
• InChIKey: IANYHQRAMXZNHN-YYWHXJBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]butan-1-one
• IUPAC Traditional name: 1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]butan-1-one

Database IDs

• PubChem SID: 164254548
• PubChem CID: 11875154

CALCULATED PROPERTIES

• Acid pKa: 14.449617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6123881
• LogD (pH = 7.4): 2.612391
• Log P: 2.612391
• Molar Refractivity: 100.7981 cm^3
• Polarizability: 39.672188 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