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

• ChemBase ID: 202933
• Molecular Formular: C30H34BrNO5
• Molecular Mass: 568.49866
• Monoisotopic Mass: 567.16203519
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(Br)cccc1)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccccc1Br
• InChI: InChI=1S/C30H34BrNO5/c1-19-23-10-12-26(36-18-21-7-3-4-9-25(21)31)20(2)28(23)37-29(34)24(19)11-13-27(33)32-16-15-30(35)14-6-5-8-22(30)17-32/h3-4,7,9-10,12,22,35H,5-6,8,11,13-18H2,1-2H3/t22-,30-/m0/s1
• InChIKey: HWPUWSOKNRYGNW-CHJDUVSTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258843
• PubChem CID: 16400445

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.117906
• LogD (pH = 7.4): 5.1179104
• Log P: 5.117911
• Molar Refractivity: 146.5122 cm^3
• Polarizability: 56.61544 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds