5-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-ethyl-7-methyl-2H-chromen-2-one

• ChemBase ID: 203350
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)N1CC[C@@]3([C@H](C1)CCCC3)O)cc(c2)C
• InChI: InChI=1S/C23H29NO5/c1-3-16-12-21(26)29-19-11-15(2)10-18(22(16)19)28-14-20(25)24-9-8-23(27)7-5-4-6-17(23)13-24/h10-12,17,27H,3-9,13-14H2,1-2H3/t17-,23-/m0/s1
• InChIKey: XKWCSUSRWWYRJZ-SBUREZEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-ethyl-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 5-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-4-ethyl-7-methylchromen-2-one

Database IDs

• PubChem SID: 164259260
• PubChem CID: 11875761

CALCULATED PROPERTIES

• Acid pKa: 14.466871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5827909
• LogD (pH = 7.4): 2.5827909
• Log P: 2.5827909
• Molar Refractivity: 109.7379 cm^3
• Polarizability: 42.46669 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds