5-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-4-ethyl-7-methyl-2H-chromen-2-one

• ChemBase ID: 203869
• Molecular Formular: C24H31NO5
• Molecular Mass: 413.50664
• Monoisotopic Mass: 413.2202231
• SMILES: N1(C(=O)C(Oc2c3c(cc(=O)oc3cc(c2)C)CC)C)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)C
• InChI: InChI=1S/C24H31NO5/c1-4-17-13-21(26)30-20-12-15(2)11-19(22(17)20)29-16(3)23(27)25-10-9-24(28)8-6-5-7-18(24)14-25/h11-13,16,18,28H,4-10,14H2,1-3H3/t16?,18-,24-/m0/s1
• InChIKey: VCBYYOYUJKKMIP-UUOAJKPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-4-ethyl-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 5-({1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-4-ethyl-7-methylchromen-2-one

Database IDs

• PubChem SID: 164259779
• PubChem CID: 16400978

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.469561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.151555
• LogD (pH = 7.4): 3.151555
• Log P: 3.151555
• Molar Refractivity: 114.2318 cm^3
• Polarizability: 44.30412 Å^3
• Polar Surface Area: 76.07 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds