7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-6-chloro-4-methyl-2H-chromen-2-one

• ChemBase ID: 202458
• Molecular Formular: C21H24ClNO5
• Molecular Mass: 405.87196
• Monoisotopic Mass: 405.13430055
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)Cl
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1cc2oc(=O)cc(c2cc1Cl)C
• InChI: InChI=1S/C21H24ClNO5/c1-13-8-20(25)28-17-10-18(16(22)9-15(13)17)27-12-19(24)23-7-6-21(26)5-3-2-4-14(21)11-23/h8-10,14,26H,2-7,11-12H2,1H3/t14-,21-/m0/s1
• InChIKey: BTQSOPJJNTXHCY-QKKBWIMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-6-chloro-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-6-chloro-4-methylchromen-2-one

Database IDs

• PubChem SID: 164258368
• PubChem CID: 11875629

CALCULATED PROPERTIES

• Acid pKa: 14.46686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2288454
• LogD (pH = 7.4): 2.2288454
• Log P: 2.2288454
• Molar Refractivity: 104.9005 cm^3
• Polarizability: 40.791256 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