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

C22H30O4S — CID 54729588

IUPAC4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-4-yl)butan-2-yl]pyran-2-one
SMILESCCC(CC1CCOCC1)c1cc(O)c(C(CC)c2ccc(C)s2)c(=O)o1
InChIInChI=1S/C22H30O4S/c1-4-16(12-15-8-10-25-11-9-15)19-13-18(23)21(22(24)26-19)17(5-2)20-7-6-14(3)27-20/h6-7,13,15-17,23H,4-5,8-12H2,1-3H3
InChIKeyDTYLIOQDDGEXTJ-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.57
Rot. Bonds7

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

4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-4-yl)butan-2-yl]pyran-2-one (PubChem CID 54729588) 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-4-yl)butan-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-4-yl)butan-2-yl]pyran-2-one
PubChem CID54729588
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-4-yl)butan-2-yl]pyran-2-one
SMILESCCC(CC1CCOCC1)c1cc(O)c(C(CC)c2ccc(C)s2)c(=O)o1
InChIInChI=1S/C22H30O4S/c1-4-16(12-15-8-10-25-11-9-15)19-13-18(23)21(22(24)26-19)17(5-2)20-7-6-14(3)27-20/h6-7,13,15-17,23H,4-5,8-12H2,1-3H3
InChIKeyDTYLIOQDDGEXTJ-UHFFFAOYSA-N
XLogP5.57
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 ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one
CID 54734856
3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
CID 54729683
6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one
CID 70092378
3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one
CID 57105863
3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
CID 54732001
3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one
CID 54726756
6-[1-(4-chlorophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione
CID 70131066
4-[bromo-(5-methylthiophen-2-yl)methyl]oxane
CID 62905520
N-methyl-1-(5-methylthiophen-2-yl)-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 63725566
6-[1-(3-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
CID 54720648
ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate
CID 54733233
4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one
CID 54720642

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-4-yl)butan-2-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-4-yl)butan-2-yl]pyran-2-one (CID 54729588) is 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-4-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-4-yl)butan-2-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-4-yl)butan-2-yl]pyran-2-one is CCC(CC1CCOCC1)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-4-yl)butan-2-yl]pyran-2-one?
The InChIKey is DTYLIOQDDGEXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4S/c1-4-16(12-15-8-10-25-11-9-15)19-13-18(23)21(22(24)26-19)17(5-2)20-7-6-14(3)27-20/h6-7,13,15-17,23H,4-5,8-12H2,1-3H3.
What are the key properties of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-4-yl)butan-2-yl]pyran-2-one?
4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-4-yl)butan-2-yl]pyran-2-one has a molecular weight of 390.55 g/mol, XLogP of 5.57, 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-4-yl)butan-2-yl]pyran-2-one is sourced from PubChem (CID 54729588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).