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

• ChemBase ID: 202905
• Molecular Formular: C20H27NO4
• Molecular Mass: 345.43268
• Monoisotopic Mass: 345.19400835
• SMILES: N1(C(=O)/C=C/c2cc(c(cc2)OC)OC)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)ccc1OC
• InChI: InChI=1S/C20H27NO4/c1-24-17-8-6-15(13-18(17)25-2)7-9-19(22)21-12-11-20(23)10-4-3-5-16(20)14-21/h6-9,13,16,23H,3-5,10-12,14H2,1-2H3/b9-7+/t16-,20-/m0/s1
• InChIKey: LFYOCZKXTODFDI-HGIXYHNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258815
• PubChem CID: 7965991

CALCULATED PROPERTIES

• Acid pKa: 14.470194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0422516
• LogD (pH = 7.4): 2.0424752
• Log P: 2.0424783
• Molar Refractivity: 97.7036 cm^3
• Polarizability: 37.666306 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds