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197915-40-5 | 2H-Pyran-2-one, 3-[[2-(1,1-dimethylethyl)-4-(2-hydroxyethoxy)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-6-(2-phenylethyl)-
CAS No: 197915-40-5 Catalog No: AG002B5W MDL No:
Product Description
Catalog Number:
AG002B5W
Chemical Name:
2H-Pyran-2-one, 3-[[2-(1,1-dimethylethyl)-4-(2-hydroxyethoxy)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-6-(2-phenylethyl)-
CAS Number:
197915-40-5
Molecular Formula:
C34H40O7S
Molecular Weight:
592.7422
IUPAC Name:
5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one
InChI:
InChI=1S/C34H40O7S/c1-23-20-30(27(33(2,3)4)21-29(23)40-19-17-36)42-31-28(37)22-34(41-32(31)38,15-14-24-8-6-5-7-9-24)25-10-12-26(13-11-25)39-18-16-35/h5-13,20-21,35-37H,14-19,22H2,1-4H3
InChI Key:
ZSTDXHSSUJYLQK-UHFFFAOYSA-N
SMILES:
OCCOc1ccc(cc1)C1(CCc2ccccc2)CC(=C(C(=O)O1)Sc1cc(C)c(cc1C(C)(C)C)OCCO)O
Properties
Complexity:
887
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
592.249g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
592.747g/mol
Monoisotopic Mass:
592.249g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
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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