5-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]pentanoic acid

C24H26O5S — CID 54689006

IUPAC5-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]pentanoic acid
SMILESO=C(O)CCCCC1(c2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1
InChIInChI=1S/C24H26O5S/c25-20-17-24(15-8-7-13-21(26)27,19-11-5-2-6-12-19)29-23(28)22(20)30-16-14-18-9-3-1-4-10-18/h1-6,9-12,25H,7-8,13-17H2,(H,26,27)
InChIKeyFMMHYWMOZXVKBQ-UHFFFAOYSA-N
MW426.53 g/mol
LogP5.22
Rot. Bonds10

About 5-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]pentanoic acid

5-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]pentanoic acid (PubChem CID 54689006) has the molecular formula C24H26O5S and a molecular weight of 426.53 g/mol. Its IUPAC name is 5-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]pentanoic acid
PubChem CID54689006
Molecular FormulaC24H26O5S
Molecular Weight426.53 g/mol
Exact Mass426.15
IUPAC Name5-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]pentanoic acid
SMILESO=C(O)CCCCC1(c2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1
InChIInChI=1S/C24H26O5S/c25-20-17-24(15-8-7-13-21(26)27,19-11-5-2-6-12-19)29-23(28)22(20)30-16-14-18-9-3-1-4-10-18/h1-6,9-12,25H,7-8,13-17H2,(H,26,27)
InChIKeyFMMHYWMOZXVKBQ-UHFFFAOYSA-N
XLogP5.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]pentanoic acid?
The IUPAC name of 5-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]pentanoic acid (CID 54689006) is 5-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]pentanoic acid.
What is the SMILES notation for 5-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]pentanoic acid?
The canonical SMILES for 5-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]pentanoic acid is O=C(O)CCCCC1(c2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1.
What is the InChIKey of 5-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]pentanoic acid?
The InChIKey is FMMHYWMOZXVKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5S/c25-20-17-24(15-8-7-13-21(26)27,19-11-5-2-6-12-19)29-23(28)22(20)30-16-14-18-9-3-1-4-10-18/h1-6,9-12,25H,7-8,13-17H2,(H,26,27).
What are the key properties of 5-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]pentanoic acid?
5-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]pentanoic acid has a molecular weight of 426.53 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-6-oxo-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-2-yl]pentanoic acid is sourced from PubChem (CID 54689006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).