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197915-41-6 | 2H-Pyran-2-one, 3-[[2-(1,1-dimethylethyl)-4-hydroxy-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-6-(2-phenylethyl)-
CAS No: 197915-41-6 Catalog No: AG002B5V MDL No:
Product Description
Catalog Number:
AG002B5V
Chemical Name:
2H-Pyran-2-one, 3-[[2-(1,1-dimethylethyl)-4-hydroxy-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-6-(2-phenylethyl)-
CAS Number:
197915-41-6
Molecular Formula:
C32H36O6S
Molecular Weight:
548.6896
IUPAC Name:
5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one
InChI:
InChI=1S/C32H36O6S/c1-21-18-28(25(19-26(21)34)31(2,3)4)39-29-27(35)20-32(38-30(29)36,15-14-22-8-6-5-7-9-22)23-10-12-24(13-11-23)37-17-16-33/h5-13,18-19,33-35H,14-17,20H2,1-4H3
InChI Key:
UDBLWDPAGHORMU-UHFFFAOYSA-N
SMILES:
OCCOc1ccc(cc1)C1(CCc2ccccc2)CC(=C(C(=O)O1)Sc1cc(C)c(cc1C(C)(C)C)O)O
Properties
Complexity:
838
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
548.223g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
548.694g/mol
Monoisotopic Mass:
548.223g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
7
Literature
| Title | Journal |
|---|---|
| Synthesis of 5,6-dihydro-4-hydroxy-2-pyrones as HIV-1 protease inhibitors: the profound effect of polarity on antiviral activity. | Journal of medicinal chemistry 19971107 |
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