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197915-36-9 | 2H-Pyran-2-one, 3-[[2-(1,1-dimethylethyl)-4-(hydroxymethyl)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-6-phenyl-
CAS No: 197915-36-9 Catalog No: AG002B60 MDL No:
Product Description
Catalog Number:
AG002B60
Chemical Name:
2H-Pyran-2-one, 3-[[2-(1,1-dimethylethyl)-4-(hydroxymethyl)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-6-phenyl-
CAS Number:
197915-36-9
Molecular Formula:
C31H34O5S
Molecular Weight:
518.6637
IUPAC Name:
5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-2-phenyl-3H-pyran-6-one
InChI:
InChI=1S/C31H34O5S/c1-20-15-27(25(30(2,3)4)17-22(20)19-32)37-28-26(34)18-31(36-29(28)35,23-10-6-5-7-11-23)14-13-21-9-8-12-24(33)16-21/h5-12,15-17,32-34H,13-14,18-19H2,1-4H3
InChI Key:
IREQXHFFMVBBOH-UHFFFAOYSA-N
SMILES:
OCc1cc(c(cc1C)SC1=C(O)CC(OC1=O)(CCc1cccc(c1)O)c1ccccc1)C(C)(C)C
Properties
Complexity:
813
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
518.213g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
518.668g/mol
Monoisotopic Mass:
518.213g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.8
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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