6-cyclopentyl-6-[2-(4-methylsulfonylphenyl)ethyl]oxane-2,4-dione

C19H24O5S — CID 16728693

IUPAC6-cyclopentyl-6-[2-(4-methylsulfonylphenyl)ethyl]oxane-2,4-dione
SMILESCS(=O)(=O)c1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1
InChIInChI=1S/C19H24O5S/c1-25(22,23)17-8-6-14(7-9-17)10-11-19(15-4-2-3-5-15)13-16(20)12-18(21)24-19/h6-9,15H,2-5,10-13H2,1H3
InChIKeyWOAAQPSZKQEWTM-UHFFFAOYSA-N
MW364.46 g/mol
LogP2.86
Rot. Bonds5

About 6-cyclopentyl-6-[2-(4-methylsulfonylphenyl)ethyl]oxane-2,4-dione

6-cyclopentyl-6-[2-(4-methylsulfonylphenyl)ethyl]oxane-2,4-dione (PubChem CID 16728693) has the molecular formula C19H24O5S and a molecular weight of 364.46 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(4-methylsulfonylphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(4-methylsulfonylphenyl)ethyl]oxane-2,4-dione
PubChem CID16728693
Molecular FormulaC19H24O5S
Molecular Weight364.46 g/mol
Exact Mass364.13
IUPAC Name6-cyclopentyl-6-[2-(4-methylsulfonylphenyl)ethyl]oxane-2,4-dione
SMILESCS(=O)(=O)c1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1
InChIInChI=1S/C19H24O5S/c1-25(22,23)17-8-6-14(7-9-17)10-11-19(15-4-2-3-5-15)13-16(20)12-18(21)24-19/h6-9,15H,2-5,10-13H2,1H3
InChIKeyWOAAQPSZKQEWTM-UHFFFAOYSA-N
XLogP2.86
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-(4-methylsulfonylphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(4-methylsulfonylphenyl)ethyl]oxane-2,4-dione (CID 16728693) is 6-cyclopentyl-6-[2-(4-methylsulfonylphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(4-methylsulfonylphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(4-methylsulfonylphenyl)ethyl]oxane-2,4-dione is CS(=O)(=O)c1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1.
What is the InChIKey of 6-cyclopentyl-6-[2-(4-methylsulfonylphenyl)ethyl]oxane-2,4-dione?
The InChIKey is WOAAQPSZKQEWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5S/c1-25(22,23)17-8-6-14(7-9-17)10-11-19(15-4-2-3-5-15)13-16(20)12-18(21)24-19/h6-9,15H,2-5,10-13H2,1H3.
What are the key properties of 6-cyclopentyl-6-[2-(4-methylsulfonylphenyl)ethyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-(4-methylsulfonylphenyl)ethyl]oxane-2,4-dione has a molecular weight of 364.46 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-(4-methylsulfonylphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 16728693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).