(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-[1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]prop-2-en-1-one

• ChemBase ID: 209124
• Molecular Formular: C27H31NO5
• Molecular Mass: 449.53874
• Monoisotopic Mass: 449.2202231
• SMILES: N1(C(C2C(CC1)(O)CCCC2)c1c(OCC)cccc1)C(=O)/C=C/c1cc2c(OCO2)cc1
• Canonical SMILES: CCOc1ccccc1C1N(CCC2(C1CCCC2)O)C(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H31NO5/c1-2-31-22-9-4-3-7-20(22)26-21-8-5-6-14-27(21,30)15-16-28(26)25(29)13-11-19-10-12-23-24(17-19)33-18-32-23/h3-4,7,9-13,17,21,26,30H,2,5-6,8,14-16,18H2,1H3/b13-11+
• InChIKey: SEAWKEDAGUOXED-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-1-[1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-1-[1-(2-ethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]prop-2-en-1-one

Database IDs

• PubChem SID: 164265034
• PubChem CID: 6216706

CALCULATED PROPERTIES

• Acid pKa: 14.449587
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9642522
• LogD (pH = 7.4): 3.964429
• Log P: 3.964431
• Molar Refractivity: 126.0387 cm^3
• Polarizability: 49.041378 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds