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

• ChemBase ID: 203717
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c12c(c(cc(=O)o1)C)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)cc2C
• InChI: InChI=1S/C22H27NO5/c1-14-11-20(25)28-21-15(2)18(7-6-17(14)21)27-13-19(24)23-10-9-22(26)8-4-3-5-16(22)12-23/h6-7,11,16,26H,3-5,8-10,12-13H2,1-2H3/t16-,22-/m0/s1
• InChIKey: PCCSQTIJPCBNTJ-AOMKIAJQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259627
• PubChem CID: 11875809

CALCULATED PROPERTIES

• Acid pKa: 14.466875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1382222
• LogD (pH = 7.4): 2.1382222
• Log P: 2.1382222
• Molar Refractivity: 105.1369 cm^3
• Polarizability: 40.629932 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds