4-hydroxy-2-pentyl-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one

C24H28O3S — CID 54688988

IUPAC4-hydroxy-2-pentyl-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
SMILESCCCCCC1(c2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1
InChIInChI=1S/C24H28O3S/c1-2-3-10-16-24(20-13-8-5-9-14-20)18-21(25)22(23(26)27-24)28-17-15-19-11-6-4-7-12-19/h4-9,11-14,25H,2-3,10,15-18H2,1H3
InChIKeyABHMBZAEYSVGOY-UHFFFAOYSA-N
MW396.55 g/mol
LogP6.15
Rot. Bonds9

About 4-hydroxy-2-pentyl-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one

4-hydroxy-2-pentyl-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one (PubChem CID 54688988) has the molecular formula C24H28O3S and a molecular weight of 396.55 g/mol. Its IUPAC name is 4-hydroxy-2-pentyl-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2-pentyl-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
PubChem CID54688988
Molecular FormulaC24H28O3S
Molecular Weight396.55 g/mol
Exact Mass396.18
IUPAC Name4-hydroxy-2-pentyl-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
SMILESCCCCCC1(c2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1
InChIInChI=1S/C24H28O3S/c1-2-3-10-16-24(20-13-8-5-9-14-20)18-21(25)22(23(26)27-24)28-17-15-19-11-6-4-7-12-19/h4-9,11-14,25H,2-3,10,15-18H2,1H3
InChIKeyABHMBZAEYSVGOY-UHFFFAOYSA-N
XLogP6.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-6-phenyl-3-{[2-(propan-2-yl)phenyl]sulfanyl}-2H-pyran-2-one
CID 54681318
3-[(2-tert-butylphenyl)sulfanyl]-4-hydroxy-6-phenyl-2H-pyran-2-one
CID 54681210
3-[1-(Cyclohexylmethylsulfanyl)-3-methyl-butyl]-4-hydroxy-6-phenyl-pyran-2-one
CID 54681246
3-(1-Cyclohexylsulfanyl-3,3-dimethyl-butyl)-4-hydroxy-6-phenyl-pyran-2-one
CID 54681258
3-[Benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenyl-pyran-2-one
CID 54681319
3-[1-(cyclohexylsulfanyl)-3-methylbutyl]-4-hydroxy-6-phenyl-2H-pyran-2-one
CID 54681350
C-3-substituted Pyran-2-one 7
CID 54681416
3-[1-(benzylsulfanyl)-3-methylbutyl]-4-hydroxy-6-phenyl-2H-pyran-2-one
CID 54681436
3-[Cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenyl-pyran-2-one
CID 54689045
5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one
CID 54682306
3-[(2-tert-butylphenyl)sulfanyl]-4-hydroxy-6-(3-methylphenyl)-2H-pyran-2-one
CID 54689060
4-hydroxy-6-phenyl-3-[(2-phenylethyl)sulfanyl]-2H-pyran-2-one
CID 54681207

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-pentyl-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-2-pentyl-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one (CID 54688988) is 4-hydroxy-2-pentyl-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-2-pentyl-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-2-pentyl-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one is CCCCCC1(c2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1.
What is the InChIKey of 4-hydroxy-2-pentyl-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one?
The InChIKey is ABHMBZAEYSVGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3S/c1-2-3-10-16-24(20-13-8-5-9-14-20)18-21(25)22(23(26)27-24)28-17-15-19-11-6-4-7-12-19/h4-9,11-14,25H,2-3,10,15-18H2,1H3.
What are the key properties of 4-hydroxy-2-pentyl-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one?
4-hydroxy-2-pentyl-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one has a molecular weight of 396.55 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-pentyl-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one is sourced from PubChem (CID 54688988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).