4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-2-yl)butan-2-yl]pyran-2-one

C22H30O4S — CID 54727921

IUPAC4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-2-yl)butan-2-yl]pyran-2-one
SMILESCCC(CC1CCCCO1)c1cc(O)c(C(CC)c2ccc(C)s2)c(=O)o1
InChIInChI=1S/C22H30O4S/c1-4-15(12-16-8-6-7-11-25-16)19-13-18(23)21(22(24)26-19)17(5-2)20-10-9-14(3)27-20/h9-10,13,15-17,23H,4-8,11-12H2,1-3H3
InChIKeyPKAJJXUMKHRAMV-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.71
Rot. Bonds7

About 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-2-yl)butan-2-yl]pyran-2-one

4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-2-yl)butan-2-yl]pyran-2-one (PubChem CID 54727921) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-2-yl)butan-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-2-yl)butan-2-yl]pyran-2-one
PubChem CID54727921
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-2-yl)butan-2-yl]pyran-2-one
SMILESCCC(CC1CCCCO1)c1cc(O)c(C(CC)c2ccc(C)s2)c(=O)o1
InChIInChI=1S/C22H30O4S/c1-4-15(12-16-8-6-7-11-25-16)19-13-18(23)21(22(24)26-19)17(5-2)20-10-9-14(3)27-20/h9-10,13,15-17,23H,4-8,11-12H2,1-3H3
InChIKeyPKAJJXUMKHRAMV-UHFFFAOYSA-N
XLogP5.71
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-2-yl)butan-2-yl]pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-2-yl)butan-2-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-2-yl)butan-2-yl]pyran-2-one (CID 54727921) is 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-2-yl)butan-2-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-2-yl)butan-2-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-2-yl)butan-2-yl]pyran-2-one is CCC(CC1CCCCO1)c1cc(O)c(C(CC)c2ccc(C)s2)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-2-yl)butan-2-yl]pyran-2-one?
The InChIKey is PKAJJXUMKHRAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4S/c1-4-15(12-16-8-6-7-11-25-16)19-13-18(23)21(22(24)26-19)17(5-2)20-10-9-14(3)27-20/h9-10,13,15-17,23H,4-8,11-12H2,1-3H3.
What are the key properties of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-2-yl)butan-2-yl]pyran-2-one?
4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-2-yl)butan-2-yl]pyran-2-one has a molecular weight of 390.55 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-2-yl)butan-2-yl]pyran-2-one is sourced from PubChem (CID 54727921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).