3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-(oxolan-2-yl)butan-2-yl]pyran-2-one

C22H28O4S — CID 54726411

IUPAC3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-(oxolan-2-yl)butan-2-yl]pyran-2-one
SMILESCCC(CC1CCCO1)c1cc(O)c(C(c2ccc(C)s2)C2CC2)c(=O)o1
InChIInChI=1S/C22H28O4S/c1-3-14(11-16-5-4-10-25-16)18-12-17(23)21(22(24)26-18)20(15-7-8-15)19-9-6-13(2)27-19/h6,9,12,14-16,20,23H,3-5,7-8,10-11H2,1-2H3
InChIKeyVGUNZDXZACXFIH-UHFFFAOYSA-N
MW388.53 g/mol
LogP5.32
Rot. Bonds7

About 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-(oxolan-2-yl)butan-2-yl]pyran-2-one

3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-(oxolan-2-yl)butan-2-yl]pyran-2-one (PubChem CID 54726411) has the molecular formula C22H28O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-(oxolan-2-yl)butan-2-yl]pyran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-(oxolan-2-yl)butan-2-yl]pyran-2-one
PubChem CID54726411
Molecular FormulaC22H28O4S
Molecular Weight388.53 g/mol
Exact Mass388.17
IUPAC Name3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-(oxolan-2-yl)butan-2-yl]pyran-2-one
SMILESCCC(CC1CCCO1)c1cc(O)c(C(c2ccc(C)s2)C2CC2)c(=O)o1
InChIInChI=1S/C22H28O4S/c1-3-14(11-16-5-4-10-25-16)18-12-17(23)21(22(24)26-18)20(15-7-8-15)19-9-6-13(2)27-19/h6,9,12,14-16,20,23H,3-5,7-8,10-11H2,1-2H3
InChIKeyVGUNZDXZACXFIH-UHFFFAOYSA-N
XLogP5.32
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-(oxolan-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 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-(oxolan-2-yl)butan-2-yl]pyran-2-one?
The IUPAC name of 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-(oxolan-2-yl)butan-2-yl]pyran-2-one (CID 54726411) is 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-(oxolan-2-yl)butan-2-yl]pyran-2-one.
What is the SMILES notation for 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-(oxolan-2-yl)butan-2-yl]pyran-2-one?
The canonical SMILES for 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-(oxolan-2-yl)butan-2-yl]pyran-2-one is CCC(CC1CCCO1)c1cc(O)c(C(c2ccc(C)s2)C2CC2)c(=O)o1.
What is the InChIKey of 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-(oxolan-2-yl)butan-2-yl]pyran-2-one?
The InChIKey is VGUNZDXZACXFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4S/c1-3-14(11-16-5-4-10-25-16)18-12-17(23)21(22(24)26-18)20(15-7-8-15)19-9-6-13(2)27-19/h6,9,12,14-16,20,23H,3-5,7-8,10-11H2,1-2H3.
What are the key properties of 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-(oxolan-2-yl)butan-2-yl]pyran-2-one?
3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-(oxolan-2-yl)butan-2-yl]pyran-2-one has a molecular weight of 388.53 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-(oxolan-2-yl)butan-2-yl]pyran-2-one is sourced from PubChem (CID 54726411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).