5-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4,7-trimethyl-2H-chromen-2-one

• ChemBase ID: 203393
• Molecular Formular: C24H31NO5
• Molecular Mass: 413.50664
• Monoisotopic Mass: 413.2202231
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(C(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)C)C
• Canonical SMILES: Cc1cc(OC(C(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)C)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C24H31NO5/c1-14-11-19(21-15(2)16(3)23(27)30-20(21)12-14)29-17(4)22(26)25-10-9-24(28)8-6-5-7-18(24)13-25/h11-12,17-18,28H,5-10,13H2,1-4H3/t17?,18-,24-/m0/s1
• InChIKey: XMFJEQPGFKCYHW-SLLFDQQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4,7-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 5-({1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4,7-trimethylchromen-2-one

Database IDs

• PubChem SID: 164259303
• PubChem CID: 16400718

CALCULATED PROPERTIES

• Acid pKa: 14.469561
• 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: 44.304 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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