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

C24H26O3S — CID 54729683

IUPAC3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2ccc(C)s2)C2CC2)c(=O)o1
InChIInChI=1S/C24H26O3S/c1-3-17(13-16-7-5-4-6-8-16)20-14-19(25)23(24(26)27-20)22(18-10-11-18)21-12-9-15(2)28-21/h4-9,12,14,17-18,22,25H,3,10-11,13H2,1-2H3
InChIKeyWCGSJVJOOIMSPA-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.99
Rot. Bonds7

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

3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one (PubChem CID 54729683) has the molecular formula C24H26O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
PubChem CID54729683
Molecular FormulaC24H26O3S
Molecular Weight394.54 g/mol
Exact Mass394.16
IUPAC Name3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2ccc(C)s2)C2CC2)c(=O)o1
InChIInChI=1S/C24H26O3S/c1-3-17(13-16-7-5-4-6-8-16)20-14-19(25)23(24(26)27-20)22(18-10-11-18)21-12-9-15(2)28-21/h4-9,12,14,17-18,22,25H,3,10-11,13H2,1-2H3
InChIKeyWCGSJVJOOIMSPA-UHFFFAOYSA-N
XLogP5.99
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one?
The IUPAC name of 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one (CID 54729683) is 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one.
What is the SMILES notation for 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one?
The canonical SMILES for 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one is CCC(Cc1ccccc1)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-phenylbutan-2-yl)pyran-2-one?
The InChIKey is WCGSJVJOOIMSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3S/c1-3-17(13-16-7-5-4-6-8-16)20-14-19(25)23(24(26)27-20)22(18-10-11-18)21-12-9-15(2)28-21/h4-9,12,14,17-18,22,25H,3,10-11,13H2,1-2H3.
What are the key properties of 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one?
3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one has a molecular weight of 394.54 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one is sourced from PubChem (CID 54729683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).