4-(2-cyclohexylacetyl)-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one

C16H24O4S — CID 69135149

IUPAC4-(2-cyclohexylacetyl)-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one
SMILESCSC(C)CC1OC(=O)C(C(=O)CC2CCCCC2)=C1O
InChIInChI=1S/C16H24O4S/c1-10(21-2)8-13-15(18)14(16(19)20-13)12(17)9-11-6-4-3-5-7-11/h10-11,13,18H,3-9H2,1-2H3
InChIKeyJTRRVSDVBNAUKN-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.40
Rot. Bonds6

About 4-(2-cyclohexylacetyl)-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one

4-(2-cyclohexylacetyl)-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one (PubChem CID 69135149) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is 4-(2-cyclohexylacetyl)-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-(2-cyclohexylacetyl)-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one
PubChem CID69135149
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name4-(2-cyclohexylacetyl)-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one
SMILESCSC(C)CC1OC(=O)C(C(=O)CC2CCCCC2)=C1O
InChIInChI=1S/C16H24O4S/c1-10(21-2)8-13-15(18)14(16(19)20-13)12(17)9-11-6-4-3-5-7-11/h10-11,13,18H,3-9H2,1-2H3
InChIKeyJTRRVSDVBNAUKN-UHFFFAOYSA-N
XLogP3.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylacetyl)-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one?
The IUPAC name of 4-(2-cyclohexylacetyl)-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one (CID 69135149) is 4-(2-cyclohexylacetyl)-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one.
What is the SMILES notation for 4-(2-cyclohexylacetyl)-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one?
The canonical SMILES for 4-(2-cyclohexylacetyl)-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one is CSC(C)CC1OC(=O)C(C(=O)CC2CCCCC2)=C1O.
What is the InChIKey of 4-(2-cyclohexylacetyl)-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one?
The InChIKey is JTRRVSDVBNAUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S/c1-10(21-2)8-13-15(18)14(16(19)20-13)12(17)9-11-6-4-3-5-7-11/h10-11,13,18H,3-9H2,1-2H3.
What are the key properties of 4-(2-cyclohexylacetyl)-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one?
4-(2-cyclohexylacetyl)-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one has a molecular weight of 312.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylacetyl)-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one is sourced from PubChem (CID 69135149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).