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

• ChemBase ID: 202645
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)cc2CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C20H23NO5/c22-15-4-5-16-13(10-19(24)26-17(16)11-15)9-18(23)21-8-7-20(25)6-2-1-3-14(20)12-21/h4-5,10-11,14,22,25H,1-3,6-9,12H2/t14-,20-/m0/s1
• InChIKey: NDCKGNPLTQBZIY-XOBRGWDASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258555
• PubChem CID: 11875648

CALCULATED PROPERTIES

• Acid pKa: 7.761258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1228918
• LogD (pH = 7.4): 0.9695161
• Log P: 1.1252503
• Molar Refractivity: 95.7952 cm^3
• Polarizability: 36.96192 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds