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

• ChemBase ID: 202321
• Molecular Formular: C26H35NO5
• Molecular Mass: 441.5598
• Monoisotopic Mass: 441.25152323
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)CCCCC
• Canonical SMILES: CCCCCc1cc(=O)oc2c1c(OCC(=O)N1CC[C@@]3([C@H](C1)CCCC3)O)cc(c2)C
• InChI: InChI=1S/C26H35NO5/c1-3-4-5-8-19-15-24(29)32-22-14-18(2)13-21(25(19)22)31-17-23(28)27-12-11-26(30)10-7-6-9-20(26)16-27/h13-15,20,30H,3-12,16-17H2,1-2H3/t20-,26-/m0/s1
• InChIKey: AEGPEEMAIWHGII-FNZWTVRRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258231
• PubChem CID: 16400089

CALCULATED PROPERTIES

• Acid pKa: 14.466871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9164968
• LogD (pH = 7.4): 3.9164968
• Log P: 3.9164968
• Molar Refractivity: 123.5409 cm^3
• Polarizability: 47.981323 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds