7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-6-chloro-3,4-dimethyl-2H-chromen-2-one

• ChemBase ID: 226625
• Molecular Formular: C22H26ClNO5
• Molecular Mass: 419.89854
• Monoisotopic Mass: 419.14995062
• SMILES: c1(c2c(oc(=O)c1C)cc(c(c2)Cl)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1cc2oc(=O)c(c(c2cc1Cl)C)C
• InChI: InChI=1S/C22H26ClNO5/c1-13-14(2)21(26)29-18-10-19(17(23)9-16(13)18)28-12-20(25)24-8-7-22(27)6-4-3-5-15(22)11-24/h9-10,15,27H,3-8,11-12H2,1-2H3/t15-,22-/m0/s1
• InChIKey: MOLYWOIAOTWOFS-NYHFZMIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-6-chloro-3,4-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-6-chloro-3,4-dimethylchromen-2-one

Database IDs

• PubChem SID: 164282535
• PubChem CID: 71753783

CALCULATED PROPERTIES

• Acid pKa: 14.46686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6243958
• LogD (pH = 7.4): 2.6243958
• Log P: 2.6243958
• Molar Refractivity: 109.2576 cm^3
• Polarizability: 42.623196 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