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

• ChemBase ID: 203453
• Molecular Formular: C27H29NO5
• Molecular Mass: 447.52286
• Monoisotopic Mass: 447.20457303
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C27H29NO5/c1-18-23(32-17-24(29)28-14-13-27(31)12-6-5-9-20(27)16-28)11-10-21-22(15-25(30)33-26(18)21)19-7-3-2-4-8-19/h2-4,7-8,10-11,15,20,31H,5-6,9,12-14,16-17H2,1H3/t20-,27-/m0/s1
• InChIKey: HIWDCYQWMCCQQA-DCFHFQCYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259363
• PubChem CID: 16400748

CALCULATED PROPERTIES

• Acid pKa: 14.466875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.272026
• LogD (pH = 7.4): 3.272026
• Log P: 3.272026
• Molar Refractivity: 134.4076 cm^3
• Polarizability: 48.354927 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds