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207736-50-3 | 2H-Pyran-2-one, 3-[[2-(1,1-dimethylethyl)-5-methyl-4-[(methylsulfonyl)oxy]phenyl]thio]-5,6-dihydro-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(1-methylethyl)-
CAS No: 207736-50-3 Catalog No: AG002J8G MDL No:
Product Description
Catalog Number:
AG002J8G
Chemical Name:
2H-Pyran-2-one, 3-[[2-(1,1-dimethylethyl)-5-methyl-4-[(methylsulfonyl)oxy]phenyl]thio]-5,6-dihydro-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(1-methylethyl)-
CAS Number:
207736-50-3
Molecular Formula:
C28H36O7S2
Molecular Weight:
548.7112
IUPAC Name:
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] methanesulfonate
InChI:
InChI=1S/C28H36O7S2/c1-17(2)28(13-12-19-8-10-20(29)11-9-19)16-22(30)25(26(31)34-28)36-24-14-18(3)23(35-37(7,32)33)15-21(24)27(4,5)6/h8-11,14-15,17,29-30H,12-13,16H2,1-7H3
InChI Key:
KIHOETJLGKXHER-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)CCC1(CC(=C(C(=O)O1)Sc1cc(C)c(cc1C(C)(C)C)OS(=O)(=O)C)O)C(C)C
Properties
Complexity:
939
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
548.19g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
548.709g/mol
Monoisotopic Mass:
548.19g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
7.1
Literature
| Title | Journal |
|---|---|
| 5,6-Dihydropyran-2-ones possessing various sulfonyl functionalities: potent nonpeptidic inhibitors of HIV protease. | Journal of medicinal chemistry 20000309 |
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