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

• ChemBase ID: 210839
• Molecular Formular: C26H29NO5
• Molecular Mass: 435.51216
• Monoisotopic Mass: 435.20457303
• SMILES: N1(C(C2C(CC1)(O)CCCC2)c1ccc(cc1)OC)C(=O)/C=C/c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)C1N(CCC2(C1CCCC2)O)C(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H29NO5/c1-30-20-9-7-19(8-10-20)25-21-4-2-3-13-26(21,29)14-15-27(25)24(28)12-6-18-5-11-22-23(16-18)32-17-31-22/h5-12,16,21,25,29H,2-4,13-15,17H2,1H3/b12-6+
• InChIKey: XHWDMVJCCDHQOJ-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266749
• PubChem CID: 6216940

CALCULATED PROPERTIES

• Acid pKa: 14.449722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6074426
• LogD (pH = 7.4): 3.6076207
• Log P: 3.607623
• Molar Refractivity: 121.2901 cm^3
• Polarizability: 47.20093 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds