(2E)-1-[(4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-decahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one

• ChemBase ID: 201761
• Molecular Formular: C25H29NO3
• Molecular Mass: 391.50266
• Monoisotopic Mass: 391.21474379
• SMILES: N1(C([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)C(=O)/C=C/c1ccccc1
• Canonical SMILES: COc1ccccc1C1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C25H29NO3/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/h2-6,9-11,13-15,21,24,28H,7-8,12,16-18H2,1H3/b15-14+/t21-,24?,25-/m0/s1
• InChIKey: FWOFSGVAIHDXDD-SUSNXHDGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257671
• PubChem CID: 16399923

CALCULATED PROPERTIES

• Acid pKa: 14.449587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9842105
• LogD (pH = 7.4): 3.9843874
• Log P: 3.9843898
• Molar Refractivity: 115.5232 cm^3
• Polarizability: 44.745945 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