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

• ChemBase ID: 203003
• Molecular Formular: C24H31NO5
• Molecular Mass: 413.50664
• Monoisotopic Mass: 413.2202231
• SMILES: N1(C(=O)COc2cc3oc(=O)cc(c3cc2)CCCC)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C24H31NO5/c1-2-3-6-17-13-23(27)30-21-14-19(8-9-20(17)21)29-16-22(26)25-12-11-24(28)10-5-4-7-18(24)15-25/h8-9,13-14,18,28H,2-7,10-12,15-16H2,1H3/t18-,24-/m0/s1
• InChIKey: AMLPSGUKUMITKQ-UUOWRZLLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258913
• PubChem CID: 11875703

CALCULATED PROPERTIES

• Acid pKa: 14.466879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9585068
• LogD (pH = 7.4): 2.9585068
• Log P: 2.9585068
• Molar Refractivity: 113.8987 cm^3
• Polarizability: 44.378 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds