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

• ChemBase ID: 201065
• Molecular Formular: C28H35NO3
• Molecular Mass: 433.5824
• Monoisotopic Mass: 433.26169399
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)C(=O)/C=C/c1ccc(cc1)C(C)C
• Canonical SMILES: COc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1ccc(cc1)C(C)C
• InChI: InChI=1S/C28H35NO3/c1-20(2)22-14-11-21(12-15-22)13-16-26(30)29-19-18-28(31)17-7-6-9-24(28)27(29)23-8-4-5-10-25(23)32-3/h4-5,8,10-16,20,24,27,31H,6-7,9,17-19H2,1-3H3/b16-13+/t24-,27-,28-/m0/s1
• InChIKey: FPVFEIBTNZKHAV-HVKPZDIDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256975
• PubChem CID: 16399776

CALCULATED PROPERTIES

• Acid pKa: 14.449587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2292194
• LogD (pH = 7.4): 5.2293963
• Log P: 5.2293987
• Molar Refractivity: 129.714 cm^3
• Polarizability: 50.198524 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds