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

C25H30O3S — CID 54688990

IUPAC2-hexyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
SMILESCCCCCCC1(c2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1
InChIInChI=1S/C25H30O3S/c1-2-3-4-11-17-25(21-14-9-6-10-15-21)19-22(26)23(24(27)28-25)29-18-16-20-12-7-5-8-13-20/h5-10,12-15,26H,2-4,11,16-19H2,1H3
InChIKeyVDLUNTPWHJULPS-UHFFFAOYSA-N
MW410.58 g/mol
LogP6.54
Rot. Bonds10

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

2-hexyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one (PubChem CID 54688990) has the molecular formula C25H30O3S and a molecular weight of 410.58 g/mol. Its IUPAC name is 2-hexyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one.

Molecular Properties

Compound Name2-hexyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
PubChem CID54688990
Molecular FormulaC25H30O3S
Molecular Weight410.58 g/mol
Exact Mass410.19
IUPAC Name2-hexyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
SMILESCCCCCCC1(c2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1
InChIInChI=1S/C25H30O3S/c1-2-3-4-11-17-25(21-14-9-6-10-15-21)19-22(26)23(24(27)28-25)29-18-16-20-12-7-5-8-13-20/h5-10,12-15,26H,2-4,11,16-19H2,1H3
InChIKeyVDLUNTPWHJULPS-UHFFFAOYSA-N
XLogP6.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 56.54
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-2-pentyl-2-phenyl-3H-pyran-6-one
CID 54687158
5-benzylsulfanyl-4-hydroxy-2-phenyl-2-[2-(1H-pyrrol-2-yl)ethyl]-3H-pyran-6-one
CID 54721637
4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-thiophen-2-ylsulfanyl-3H-pyran-6-one
CID 54688112
4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-methyl-N-(2-phenylethyl)butanamide
CID 54690972
2-heptyl-2-phenyl-3H-chromen-4-one
CID 174261212
5-benzylsulfanyl-4-hydroxy-2-(2-morpholin-4-ylethyl)-2-phenyl-3H-pyran-6-one
CID 54721715
5-benzyl-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one
CID 54721641
4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-phenylbutanamide
CID 54690976
5-benzylsulfanyl-4-hydroxy-2-[2-(3-morpholin-4-ylphenyl)ethyl]-2-phenyl-3H-pyran-6-one
CID 54721672
4-hydroxy-5-[(2-methylphenyl)methyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
CID 54721609
5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanoic acid
CID 91895558
hexylbenzene;hydrogen peroxide
CID 90001206

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one?
The IUPAC name of 2-hexyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one (CID 54688990) is 2-hexyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one.
What is the SMILES notation for 2-hexyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one?
The canonical SMILES for 2-hexyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one is CCCCCCC1(c2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1.
What is the InChIKey of 2-hexyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one?
The InChIKey is VDLUNTPWHJULPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3S/c1-2-3-4-11-17-25(21-14-9-6-10-15-21)19-22(26)23(24(27)28-25)29-18-16-20-12-7-5-8-13-20/h5-10,12-15,26H,2-4,11,16-19H2,1H3.
What are the key properties of 2-hexyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one?
2-hexyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one has a molecular weight of 410.58 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one is sourced from PubChem (CID 54688990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).