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

• ChemBase ID: 202262
• Molecular Formular: C24H31NO5
• Molecular Mass: 413.50664
• Monoisotopic Mass: 413.2202231
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N1CC[C@@]3([C@H](C1)CCCC3)O)cc(c2)C
• InChI: InChI=1S/C24H31NO5/c1-3-6-17-13-22(27)30-20-12-16(2)11-19(23(17)20)29-15-21(26)25-10-9-24(28)8-5-4-7-18(24)14-25/h11-13,18,28H,3-10,14-15H2,1-2H3/t18-,24-/m0/s1
• InChIKey: XXBFIILGHOSOBM-UUOWRZLLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258172
• PubChem CID: 11875508

CALCULATED PROPERTIES

• Acid pKa: 14.466871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0273595
• LogD (pH = 7.4): 3.0273595
• Log P: 3.0273595
• Molar Refractivity: 114.3389 cm^3
• Polarizability: 44.304256 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds