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163020-88-0 | 2H-Cycloocta[b]pyran-2-one, 5,6,7,8,9,10-hexahydro-4-hydroxy-3-(1-phenylpropyl)-
CAS No: 163020-88-0 Catalog No: AG001TME MDL No:
Product Description
Catalog Number:
AG001TME
Chemical Name:
2H-Cycloocta[b]pyran-2-one, 5,6,7,8,9,10-hexahydro-4-hydroxy-3-(1-phenylpropyl)-
CAS Number:
163020-88-0
Molecular Formula:
C20H24O3
Molecular Weight:
312.4028
IUPAC Name:
4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
InChI:
InChI=1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3
InChI Key:
UXCLJNSXDNCIIT-UHFFFAOYSA-N
SMILES:
CCC(c1c(=O)oc2c(c1O)CCCCCC2)c1ccccc1
Properties
Complexity:
509
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.173g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
312.409g/mol
Monoisotopic Mass:
312.173g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
Literature
| Title | Journal |
|---|---|
| Structure-based design of nonpeptidic HIV protease inhibitors: the sulfonamide-substituted cyclooctylpyramones. | Journal of medicinal chemistry 19970328 |
| Cycloalkylpyranones and cycloalkyldihydropyrones as HIV protease inhibitors: exploring the impact of ring size on structure-activity relationships. | Journal of medicinal chemistry 19960927 |
| Structure-based design of nonpeptidic HIV protease inhibitors from a cyclooctylpyranone lead structure. | Journal of medicinal chemistry 19951027 |
| Use of medium-sized cycloalkyl rings to enhance secondary binding: discovery of a new class of human immunodeficiency virus (HIV) protease inhibitors. | Journal of medicinal chemistry 19950526 |
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