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

• ChemBase ID: 202721
• Molecular Formular: C25H33NO5
• Molecular Mass: 427.53322
• Monoisotopic Mass: 427.23587316
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(C(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)C
• InChI: InChI=1S/C25H33NO5/c1-4-7-18-14-22(27)31-23-16(2)21(10-9-20(18)23)30-17(3)24(28)26-13-12-25(29)11-6-5-8-19(25)15-26/h9-10,14,17,19,29H,4-8,11-13,15H2,1-3H3/t17?,19-,25-/m0/s1
• InChIKey: HHJIRPBCFIQOJU-LNPMHHSESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258631
• PubChem CID: 16400318

CALCULATED PROPERTIES

• Acid pKa: 14.469562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5961237
• LogD (pH = 7.4): 3.5961237
• Log P: 3.5961237
• Molar Refractivity: 118.8328 cm^3
• Polarizability: 46.142284 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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