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

• ChemBase ID: 202823
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C21H25NO5/c1-13-16-6-5-15(23)10-18(16)27-20(25)17(13)11-19(24)22-9-8-21(26)7-3-2-4-14(21)12-22/h5-6,10,14,23,26H,2-4,7-9,11-12H2,1H3/t14-,21-/m0/s1
• InChIKey: JITJFYFUAISNMH-QKKBWIMNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258733
• PubChem CID: 11875671

CALCULATED PROPERTIES

• Acid pKa: 7.7667975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5184722
• LogD (pH = 7.4): 1.3667228
• Log P: 1.5208008
• Molar Refractivity: 100.1523 cm^3
• Polarizability: 38.7972 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds