7-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4,8-trimethyl-2H-chromen-2-one

• ChemBase ID: 207456
• Molecular Formular: C24H31NO5
• Molecular Mass: 413.50664
• Monoisotopic Mass: 413.2202231
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C24H31NO5/c1-14-15(2)23(27)30-21-16(3)20(9-8-19(14)21)29-17(4)22(26)25-12-11-24(28)10-6-5-7-18(24)13-25/h8-9,17-18,28H,5-7,10-13H2,1-4H3/t17?,18-,24-/m0/s1
• InChIKey: KYOZFCGRLRKQNZ-SLLFDQQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4,8-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-({1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4,8-trimethylchromen-2-one

Database IDs

• PubChem SID: 164263366
• PubChem CID: 16401844

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.469562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.102537
• LogD (pH = 7.4): 3.102537
• Log P: 3.102537
• Molar Refractivity: 113.9879 cm^3
• Polarizability: 44.30394 Å^3
• Polar Surface Area: 76.07 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds