6-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-3-(4-bromophenyl)-5-methyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 202464
• Molecular Formular: C29H28BrNO5
• Molecular Mass: 550.44032
• Monoisotopic Mass: 549.115085
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Brc1ccc(cc1)c1coc2c1cc1c(c2)oc(=O)c(c1C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C29H28BrNO5/c1-17-21-12-23-24(18-5-7-20(30)8-6-18)16-35-25(23)14-26(21)36-28(33)22(17)13-27(32)31-11-10-29(34)9-3-2-4-19(29)15-31/h5-8,12,14,16,19,34H,2-4,9-11,13,15H2,1H3/t19-,29-/m0/s1
• InChIKey: IIXHIZATWPURFZ-SLQAJWMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-3-(4-bromophenyl)-5-methyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164258374
• PubChem CID: 16400169

CALCULATED PROPERTIES

• Acid pKa: 14.281564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3994675
• LogD (pH = 7.4): 4.3994675
• Log P: 4.3994675
• Molar Refractivity: 139.7715 cm^3
• Polarizability: 56.163864 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds