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

• ChemBase ID: 199304
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccccc1OC)CCCC2)O
• InChI: InChI=1S/C20H29NO3/c1-3-8-18(22)21-14-13-20(23)12-7-6-10-16(20)19(21)15-9-4-5-11-17(15)24-2/h4-5,9,11,16,19,23H,3,6-8,10,12-14H2,1-2H3/t16-,19-,20-/m0/s1
• InChIKey: VPFGBXBEIZTVCP-VDGAXYAQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255214
• PubChem CID: 908050

CALCULATED PROPERTIES

• Acid pKa: 14.449619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7700596
• LogD (pH = 7.4): 2.7700622
• Log P: 2.7700622
• Molar Refractivity: 94.3349 cm^3
• Polarizability: 37.15127 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds