3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-8-methoxy-4-methyl-6H-benzo[c]chromen-6-one

• ChemBase ID: 202817
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C26H29NO6/c1-16-22(32-15-23(28)27-12-11-26(30)10-4-3-5-17(26)14-27)9-8-20-19-7-6-18(31-2)13-21(19)25(29)33-24(16)20/h6-9,13,17,30H,3-5,10-12,14-15H2,1-2H3/t17-,26-/m0/s1
• InChIKey: WGRWGISHTMYQMW-QLXKLKPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-8-methoxy-4-methyl-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 3-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-8-methoxy-4-methylbenzo[c]chromen-6-one

Database IDs

• PubChem SID: 164258727
• PubChem CID: 16400374

CALCULATED PROPERTIES

• Acid pKa: 14.466875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8231242
• LogD (pH = 7.4): 2.8231242
• Log P: 2.8231242
• Molar Refractivity: 122.7086 cm^3
• Polarizability: 48.69357 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds