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

• ChemBase ID: 202615
• Molecular Formular: C22H26ClNO5
• Molecular Mass: 419.89854
• Monoisotopic Mass: 419.14995062
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C22H26ClNO5/c1-2-14-9-21(26)29-18-11-19(17(23)10-16(14)18)28-13-20(25)24-8-7-22(27)6-4-3-5-15(22)12-24/h9-11,15,27H,2-8,12-13H2,1H3/t15-,22-/m0/s1
• InChIKey: FSUVYUNLVBJENN-NYHFZMIOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258525
• PubChem CID: 11875640

CALCULATED PROPERTIES

• Acid pKa: 14.46686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.673414
• LogD (pH = 7.4): 2.673414
• Log P: 2.673414
• Molar Refractivity: 109.5015 cm^3
• Polarizability: 42.6233 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