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

• ChemBase ID: 202660
• Molecular Formular: C24H30ClNO5
• Molecular Mass: 447.9517
• Monoisotopic Mass: 447.18125075
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C24H30ClNO5/c1-2-3-6-16-11-23(28)31-20-13-21(19(25)12-18(16)20)30-15-22(27)26-10-9-24(29)8-5-4-7-17(24)14-26/h11-13,17,29H,2-10,14-15H2,1H3/t17-,24-/m0/s1
• InChIKey: PFSKGLGIQLSKPU-XDHUDOTRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258570
• PubChem CID: 16400285

CALCULATED PROPERTIES

• Acid pKa: 14.46686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5625515
• LogD (pH = 7.4): 3.5625515
• Log P: 3.5625515
• Molar Refractivity: 118.7035 cm^3
• Polarizability: 46.290634 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds