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

• ChemBase ID: 202384
• Molecular Formular: C26H35NO5
• Molecular Mass: 441.5598
• Monoisotopic Mass: 441.25152323
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)C
• InChI: InChI=1S/C26H35NO5/c1-4-5-8-19-15-23(28)32-24-17(2)22(11-10-21(19)24)31-18(3)25(29)27-14-13-26(30)12-7-6-9-20(26)16-27/h10-11,15,18,20,30H,4-9,12-14,16H2,1-3H3/t18?,20-,26-/m0/s1
• InChIKey: CYAGVRAVQLXTFP-VVDKEVMLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258294
• PubChem CID: 16400130

CALCULATED PROPERTIES

• Acid pKa: 14.469562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0406923
• LogD (pH = 7.4): 4.0406923
• Log P: 4.0406923
• Molar Refractivity: 123.4338 cm^3
• Polarizability: 47.98111 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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