3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-4-methyl-7-(naphthalen-2-ylmethoxy)-2H-chromen-2-one

• ChemBase ID: 202923
• Molecular Formular: C32H33NO5
• Molecular Mass: 511.60812
• Monoisotopic Mass: 511.23587316
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc2c(cc1)cccc2)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C32H33NO5/c1-21-27-12-11-26(37-20-22-9-10-23-6-2-3-7-24(23)16-22)17-29(27)38-31(35)28(21)18-30(34)33-15-14-32(36)13-5-4-8-25(32)19-33/h2-3,6-7,9-12,16-17,25,36H,4-5,8,13-15,18-20H2,1H3/t25-,32-/m0/s1
• InChIKey: WQZQPQLZXUAVFB-UKJJDJLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-4-methyl-7-(naphthalen-2-ylmethoxy)-2H-chromen-2-one
• IUPAC Traditional name: 3-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-4-methyl-7-(naphthalen-2-ylmethoxy)chromen-2-one

Database IDs

• PubChem SID: 164258833
• PubChem CID: 16400438

CALCULATED PROPERTIES

• Acid pKa: 14.286858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3806443
• LogD (pH = 7.4): 4.380645
• Log P: 4.380645
• Molar Refractivity: 145.6974 cm^3
• Polarizability: 57.782303 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds