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

• ChemBase ID: 202452
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: N1(C(=O)COc2cc3oc(=O)cc(c3cc2)C)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H25NO5/c1-14-10-20(24)27-18-11-16(5-6-17(14)18)26-13-19(23)22-9-8-21(25)7-3-2-4-15(21)12-22/h5-6,10-11,15,25H,2-4,7-9,12-13H2,1H3/t15-,21-/m0/s1
• InChIKey: NSGJNGNQTQMOBX-BTYIYWSLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258362
• PubChem CID: 11875628

CALCULATED PROPERTIES

• Acid pKa: 14.466879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6248008
• LogD (pH = 7.4): 1.6248007
• Log P: 1.6248008
• Molar Refractivity: 100.0957 cm^3
• Polarizability: 38.867046 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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