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

• ChemBase ID: 203659
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: N1(C(=O)COc2cc3oc(=O)ccc3cc2)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C20H23NO5/c22-18(21-10-9-20(24)8-2-1-3-15(20)12-21)13-25-16-6-4-14-5-7-19(23)26-17(14)11-16/h4-7,11,15,24H,1-3,8-10,12-13H2/t15-,20-/m0/s1
• InChIKey: GWOYTLYMCAAZGT-YWZLYKJASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259569
• PubChem CID: 11875797

CALCULATED PROPERTIES

• Acid pKa: 14.466879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3254062
• LogD (pH = 7.4): 1.3254061
• Log P: 1.3254062
• Molar Refractivity: 95.8137 cm^3
• Polarizability: 37.0325 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