3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7-[(3-bromophenyl)methoxy]-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 203916
• Molecular Formular: C29H32BrNO5
• Molecular Mass: 554.47208
• Monoisotopic Mass: 553.14638513
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCc1cc(Br)ccc1)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Brc1cccc(c1)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C29H32BrNO5/c1-18-23-9-10-25(35-17-20-6-5-8-22(30)14-20)19(2)27(23)36-28(33)24(18)15-26(32)31-13-12-29(34)11-4-3-7-21(29)16-31/h5-6,8-10,14,21,34H,3-4,7,11-13,15-17H2,1-2H3/t21-,29-/m0/s1
• InChIKey: PQKMVFXRBNUCHF-LGGPFLRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7-[(3-bromophenyl)methoxy]-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-7-[(3-bromophenyl)methoxy]-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164259826
• PubChem CID: 16401004

CALCULATED PROPERTIES

• Acid pKa: 14.286414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6733418
• LogD (pH = 7.4): 4.6733418
• Log P: 4.6733418
• Molar Refractivity: 141.9112 cm^3
• Polarizability: 54.782696 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds