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

• ChemBase ID: 202894
• Molecular Formular: C22H31NO4
• Molecular Mass: 373.48584
• Monoisotopic Mass: 373.22530848
• SMILES: N1(C(=O)/C=C/c2cc(c(OC(C)C)cc2)OC)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)ccc1OC(C)C
• InChI: InChI=1S/C22H31NO4/c1-16(2)27-19-9-7-17(14-20(19)26-3)8-10-21(24)23-13-12-22(25)11-5-4-6-18(22)15-23/h7-10,14,16,18,25H,4-6,11-13,15H2,1-3H3/b10-8+/t18-,22-/m0/s1
• InChIKey: BMSQLJBLCBYBST-PFPWHMTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258804
• PubChem CID: 11875684

CALCULATED PROPERTIES

• Acid pKa: 14.470194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8156345
• LogD (pH = 7.4): 2.8158584
• Log P: 2.8158612
• Molar Refractivity: 106.871 cm^3
• Polarizability: 41.34639 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds