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

• ChemBase ID: 202318
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: N1(C(=O)/C=C/c2ccc(cc2)C)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Cc1ccc(cc1)/C=C/C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C19H25NO2/c1-15-5-7-16(8-6-15)9-10-18(21)20-13-12-19(22)11-3-2-4-17(19)14-20/h5-10,17,22H,2-4,11-14H2,1H3/b10-9+/t17-,19-/m0/s1
• InChIKey: JJRVLKZZWCCNFP-TXLWSROUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258228
• PubChem CID: 7969108

CALCULATED PROPERTIES

• Acid pKa: 14.470194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.871015
• LogD (pH = 7.4): 2.8712392
• Log P: 2.871242
• Molar Refractivity: 89.8184 cm^3
• Polarizability: 34.396496 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds