4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(3-oxofuran-2-yl)butan-2-yl]pyran-2,5-dione

C21H24O6S — CID 70131482

IUPAC4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(3-oxofuran-2-yl)butan-2-yl]pyran-2,5-dione
SMILESCCC(C1=C(O)C(=O)C(C(CC)CC2OC=CC2=O)OC1=O)c1ccc(C)s1
InChIInChI=1S/C21H24O6S/c1-4-12(10-15-14(22)8-9-26-15)20-19(24)18(23)17(21(25)27-20)13(5-2)16-7-6-11(3)28-16/h6-9,12-13,15,20,23H,4-5,10H2,1-3H3
InChIKeyYOZOTXOUYWZAIZ-UHFFFAOYSA-N
MW404.48 g/mol
LogP3.75
Rot. Bonds7

About 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(3-oxofuran-2-yl)butan-2-yl]pyran-2,5-dione

4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(3-oxofuran-2-yl)butan-2-yl]pyran-2,5-dione (PubChem CID 70131482) has the molecular formula C21H24O6S and a molecular weight of 404.48 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(3-oxofuran-2-yl)butan-2-yl]pyran-2,5-dione.

Molecular Properties

Compound Name4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(3-oxofuran-2-yl)butan-2-yl]pyran-2,5-dione
PubChem CID70131482
Molecular FormulaC21H24O6S
Molecular Weight404.48 g/mol
Exact Mass404.13
IUPAC Name4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(3-oxofuran-2-yl)butan-2-yl]pyran-2,5-dione
SMILESCCC(C1=C(O)C(=O)C(C(CC)CC2OC=CC2=O)OC1=O)c1ccc(C)s1
InChIInChI=1S/C21H24O6S/c1-4-12(10-15-14(22)8-9-26-15)20-19(24)18(23)17(21(25)27-20)13(5-2)16-7-6-11(3)28-16/h6-9,12-13,15,20,23H,4-5,10H2,1-3H3
InChIKeyYOZOTXOUYWZAIZ-UHFFFAOYSA-N
XLogP3.75
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(3-oxofuran-2-yl)butan-2-yl]pyran-2,5-dione?
The IUPAC name of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(3-oxofuran-2-yl)butan-2-yl]pyran-2,5-dione (CID 70131482) is 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(3-oxofuran-2-yl)butan-2-yl]pyran-2,5-dione.
What is the SMILES notation for 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(3-oxofuran-2-yl)butan-2-yl]pyran-2,5-dione?
The canonical SMILES for 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(3-oxofuran-2-yl)butan-2-yl]pyran-2,5-dione is CCC(C1=C(O)C(=O)C(C(CC)CC2OC=CC2=O)OC1=O)c1ccc(C)s1.
What is the InChIKey of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(3-oxofuran-2-yl)butan-2-yl]pyran-2,5-dione?
The InChIKey is YOZOTXOUYWZAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6S/c1-4-12(10-15-14(22)8-9-26-15)20-19(24)18(23)17(21(25)27-20)13(5-2)16-7-6-11(3)28-16/h6-9,12-13,15,20,23H,4-5,10H2,1-3H3.
What are the key properties of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(3-oxofuran-2-yl)butan-2-yl]pyran-2,5-dione?
4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(3-oxofuran-2-yl)butan-2-yl]pyran-2,5-dione has a molecular weight of 404.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(3-oxofuran-2-yl)butan-2-yl]pyran-2,5-dione is sourced from PubChem (CID 70131482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).