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

• ChemBase ID: 203696
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: N1(C(=O)/C=C/c2ccc(cc2)C(C)C)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)/C=C/c1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H29NO2/c1-16(2)18-9-6-17(7-10-18)8-11-20(23)22-14-13-21(24)12-4-3-5-19(21)15-22/h6-11,16,19,24H,3-5,12-15H2,1-2H3/b11-8+/t19-,21-/m0/s1
• InChIKey: SSNPSZMESOKIQV-ZOGRKAJWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259606
• PubChem CID: 8721822

CALCULATED PROPERTIES

• Acid pKa: 14.470194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6026027
• LogD (pH = 7.4): 3.602827
• Log P: 3.60283
• Molar Refractivity: 98.968 cm^3
• Polarizability: 38.083256 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds