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Lomevactone - Compound Summary (CID 100079)

Depositor-Supplied Synonyms: (Total: 14)
Display: Next 4 | All | Sort:
Lomevactone
Lomevactone [INN]
CID100079
LS-127471
UQ1285000
(3-alpha,4-beta,6-alpha)-Tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-2H-pyran-2-one
4-(p-Chlorophenyl)tetrahydro-6-methyl-3-phenyl-2H-pyran-2-one.
Chloro-4' phenyl-4 methyl-6 phenyl-3 tetrahydro-3,4,5,6 pyrone-6 (3R*,4S*,6R*) [French]
2H-Pyran-2-one, tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-, (3-alpha,4-beta,6-alpha)-
2H-Pyran-2-one, tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-, trans-


Properties Computed from Structure:
Molecular Weight300.77938 [g/mol]
Molecular FormulaC18H17ClO2
XLogP3-AA4.7
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count2
Exact Mass300.091707
MonoIsotopic Mass300.091707
Topological Polar Surface Area26.3
Heavy Atom Count21
Formal Charge0
Complexity356
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count3
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one
Canonical SMILES: CC1CC(C(C(=O)O1)C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C18H17ClO2/c1-12-11-16(13-7-9-15(19)10-8-13)17(18(20)21-12)14-
5-3-2-4-6-14/h2-10,12,16-17H,11H2,1H3
InChIKey: QSAFSJAOPPHPTK-UHFFFAOYSA-N


Compound Information:
CID 100079   
Create Date: 2005-08-08

Related Compounds:
Same, Connectivity: 9 Links

Similar Compounds: 42 Links
Similar Conformers: 2717 Links    View Conformers


Substance Information:
Substances: 8 Links

Category: [for same structure substances]
Biological Properties: 3 Links
   DiscoveryGate ( 1 )
SID 10231057 - External ID: 100079
   LeadScope ( 1 )
SID 50028436 - External ID: LS-127471
   NextBio ( 1 )
SID 50575747 - External ID: 100079

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 44430244 - External ID: 90435

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 5760025 - External ID: 5235697

Toxicology: 3 Links
   ChemIDplus ( 3 )
SID 677464 - External ID: 075115730
SID 3851974 - External ID: 081478253
SID 3840791 - External ID: UQ1285000
     

2D

3D
Compound ID100079
Molecular Weight300.77938 [g/mol]
Molecular FormulaC18H17ClO2
XLogP3-AA4.7
H-Bond Donor0
H-Bond Acceptor2
  Links


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