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

C25H28O5S — CID 54720021

IUPAC5-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]pentanoic acid
SMILESCC(C)c1ccccc1SC1=C(O)CC(CCCCC(=O)O)(c2ccccc2)OC1=O
InChIInChI=1S/C25H28O5S/c1-17(2)19-12-6-7-13-21(19)31-23-20(26)16-25(30-24(23)29,15-9-8-14-22(27)28)18-10-4-3-5-11-18/h3-7,10-13,17,26H,8-9,14-16H2,1-2H3,(H,27,28)
InChIKeyNWZLREOUBCRFGZ-UHFFFAOYSA-N
MW440.56 g/mol
LogP6.16
Rot. Bonds9

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

5-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]pentanoic acid (PubChem CID 54720021) has the molecular formula C25H28O5S and a molecular weight of 440.56 g/mol. Its IUPAC name is 5-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]pentanoic acid
PubChem CID54720021
Molecular FormulaC25H28O5S
Molecular Weight440.56 g/mol
Exact Mass440.17
IUPAC Name5-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]pentanoic acid
SMILESCC(C)c1ccccc1SC1=C(O)CC(CCCCC(=O)O)(c2ccccc2)OC1=O
InChIInChI=1S/C25H28O5S/c1-17(2)19-12-6-7-13-21(19)31-23-20(26)16-25(30-24(23)29,15-9-8-14-22(27)28)18-10-4-3-5-11-18/h3-7,10-13,17,26H,8-9,14-16H2,1-2H3,(H,27,28)
InChIKeyNWZLREOUBCRFGZ-UHFFFAOYSA-N
XLogP6.16
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 56.16
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-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]pentanoic acid?
The IUPAC name of 5-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]pentanoic acid (CID 54720021) is 5-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]pentanoic acid.
What is the SMILES notation for 5-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]pentanoic acid?
The canonical SMILES for 5-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]pentanoic acid is CC(C)c1ccccc1SC1=C(O)CC(CCCCC(=O)O)(c2ccccc2)OC1=O.
What is the InChIKey of 5-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]pentanoic acid?
The InChIKey is NWZLREOUBCRFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5S/c1-17(2)19-12-6-7-13-21(19)31-23-20(26)16-25(30-24(23)29,15-9-8-14-22(27)28)18-10-4-3-5-11-18/h3-7,10-13,17,26H,8-9,14-16H2,1-2H3,(H,27,28).
What are the key properties of 5-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]pentanoic acid?
5-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]pentanoic acid has a molecular weight of 440.56 g/mol, XLogP of 6.16, 9 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-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]pentanoic acid is sourced from PubChem (CID 54720021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).