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

• ChemBase ID: 202925
• Molecular Formular: C28H30BrNO5
• Molecular Mass: 540.4455
• Monoisotopic Mass: 539.13073507
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(Br)ccc1)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Brc1cccc(c1)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C28H30BrNO5/c1-18-23-9-8-22(34-17-19-5-4-7-21(29)13-19)14-25(23)35-27(32)24(18)15-26(31)30-12-11-28(33)10-3-2-6-20(28)16-30/h4-5,7-9,13-14,20,33H,2-3,6,10-12,15-17H2,1H3/t20-,28-/m0/s1
• InChIKey: KZCOCSAIZFOLKY-MMTVBGGISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258835
• PubChem CID: 16400440

CALCULATED PROPERTIES

• Acid pKa: 14.286858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.15992
• LogD (pH = 7.4): 4.1599207
• Log P: 4.1599207
• Molar Refractivity: 136.87 cm^3
• Polarizability: 53.023697 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