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

• ChemBase ID: 203369
• Molecular Formular: C26H26ClNO5
• Molecular Mass: 467.94134
• Monoisotopic Mass: 467.14995062
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)Cl)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)c1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1
• InChI: InChI=1S/C26H26ClNO5/c27-21-12-20-19(17-6-2-1-3-7-17)13-25(30)33-22(20)14-23(21)32-16-24(29)28-11-10-26(31)9-5-4-8-18(26)15-28/h1-3,6-7,12-14,18,31H,4-5,8-11,15-16H2/t18-,26-/m0/s1
• InChIKey: GRLAPEBGTZDZOD-QYBDOPJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259279
• PubChem CID: 16400699

CALCULATED PROPERTIES

• Acid pKa: 14.46686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3626494
• LogD (pH = 7.4): 3.3626494
• Log P: 3.3626494
• Molar Refractivity: 134.1712 cm^3
• Polarizability: 48.49383 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