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

C24H28O3S — CID 54688994

IUPAC4-hydroxy-2-(3-methylbutyl)-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
SMILESCC(C)CCC1(c2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1
InChIInChI=1S/C24H28O3S/c1-18(2)13-15-24(20-11-7-4-8-12-20)17-21(25)22(23(26)27-24)28-16-14-19-9-5-3-6-10-19/h3-12,18,25H,13-17H2,1-2H3
InChIKeyICYAZPDPKQZAJP-UHFFFAOYSA-N
MW396.55 g/mol
LogP6.01
Rot. Bonds8

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

4-hydroxy-2-(3-methylbutyl)-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one (PubChem CID 54688994) has the molecular formula C24H28O3S and a molecular weight of 396.55 g/mol. Its IUPAC name is 4-hydroxy-2-(3-methylbutyl)-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-methylbutyl)-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
PubChem CID54688994
Molecular FormulaC24H28O3S
Molecular Weight396.55 g/mol
Exact Mass396.18
IUPAC Name4-hydroxy-2-(3-methylbutyl)-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
SMILESCC(C)CCC1(c2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1
InChIInChI=1S/C24H28O3S/c1-18(2)13-15-24(20-11-7-4-8-12-20)17-21(25)22(23(26)27-24)28-16-14-19-9-5-3-6-10-19/h3-12,18,25H,13-17H2,1-2H3
InChIKeyICYAZPDPKQZAJP-UHFFFAOYSA-N
XLogP6.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-methylbutyl)-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-2-(3-methylbutyl)-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one (CID 54688994) is 4-hydroxy-2-(3-methylbutyl)-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-2-(3-methylbutyl)-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-2-(3-methylbutyl)-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one is CC(C)CCC1(c2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1.
What is the InChIKey of 4-hydroxy-2-(3-methylbutyl)-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one?
The InChIKey is ICYAZPDPKQZAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3S/c1-18(2)13-15-24(20-11-7-4-8-12-20)17-21(25)22(23(26)27-24)28-16-14-19-9-5-3-6-10-19/h3-12,18,25H,13-17H2,1-2H3.
What are the key properties of 4-hydroxy-2-(3-methylbutyl)-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one?
4-hydroxy-2-(3-methylbutyl)-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one has a molecular weight of 396.55 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-methylbutyl)-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one is sourced from PubChem (CID 54688994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).