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

• ChemBase ID: 199716
• Molecular Formular: C27H33NO4
• Molecular Mass: 435.55522
• Monoisotopic Mass: 435.24095854
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OCC)cccc1)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: CCOc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C27H33NO4/c1-3-32-24-10-5-4-8-22(24)26-23-9-6-7-17-27(23,30)18-19-28(26)25(29)16-13-20-11-14-21(31-2)15-12-20/h4-5,8,10-16,23,26,30H,3,6-7,9,17-19H2,1-2H3/b16-13+/t23-,26-,27-/m0/s1
• InChIKey: NWNQOAZCDWMOGB-DOQWNWBTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255626
• PubChem CID: 16399462

CALCULATED PROPERTIES

• Acid pKa: 14.449587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1833467
• LogD (pH = 7.4): 4.183524
• Log P: 4.1835265
• Molar Refractivity: 126.735 cm^3
• Polarizability: 49.09664 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds