1-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-decahydroisoquinolin-2-yl]-3-phenylpropan-1-one

• ChemBase ID: 200680
• Molecular Formular: C25H31NO3
• Molecular Mass: 393.51854
• Monoisotopic Mass: 393.23039386
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)C(=O)CCc1ccccc1
• Canonical SMILES: COc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C25H31NO3/c1-29-22-13-6-5-11-20(22)24-21-12-7-8-16-25(21,28)17-18-26(24)23(27)15-14-19-9-3-2-4-10-19/h2-6,9-11,13,21,24,28H,7-8,12,14-18H2,1H3/t21-,24-,25-/m0/s1
• InChIKey: JNKGACXEIDEDAG-TUSQITKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-decahydroisoquinolin-2-yl]-3-phenylpropan-1-one
• IUPAC Traditional name: 1-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-octahydroisoquinolin-2-yl]-3-phenylpropan-1-one

Database IDs

• PubChem SID: 164256590
• PubChem CID: 7087844

CALCULATED PROPERTIES

• Acid pKa: 14.449619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9038649
• LogD (pH = 7.4): 3.903866
• Log P: 3.9038663
• Molar Refractivity: 114.4299 cm^3
• Polarizability: 44.911083 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds