7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-phenyl-2H-chromen-2-one

• ChemBase ID: 203017
• Molecular Formular: C26H27NO5
• Molecular Mass: 433.49628
• Monoisotopic Mass: 433.18892297
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)cc2)c1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C26H27NO5/c28-24(27-13-12-26(30)11-5-4-8-19(26)16-27)17-31-20-9-10-21-22(18-6-2-1-3-7-18)15-25(29)32-23(21)14-20/h1-3,6-7,9-10,14-15,19,30H,4-5,8,11-13,16-17H2/t19-,26-/m0/s1
• InChIKey: GLMODHLCNVGQDF-SIBVEZHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164258927
• PubChem CID: 16400488

CALCULATED PROPERTIES

• Acid pKa: 14.466879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7586048
• LogD (pH = 7.4): 2.7586048
• Log P: 2.7586048
• Molar Refractivity: 129.3664 cm^3
• Polarizability: 46.589497 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds