4,4-dimethyl-3-thiophen-2-yl-2-oxaspiro[5.5]undecane-1,5-dione

C16H20O3S — CID 663263

IUPAC4,4-dimethyl-3-thiophen-2-yl-2-oxaspiro[5.5]undecane-1,5-dione
SMILESCC1(C)C(=O)C2(CCCCC2)C(=O)OC1c1cccs1
InChIInChI=1S/C16H20O3S/c1-15(2)12(11-7-6-10-20-11)19-14(18)16(13(15)17)8-4-3-5-9-16/h6-7,10,12H,3-5,8-9H2,1-2H3
InChIKeyIKCFXYAFHJDYLF-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.89
Rot. Bonds1

About 4,4-dimethyl-3-thiophen-2-yl-2-oxaspiro[5.5]undecane-1,5-dione

4,4-dimethyl-3-thiophen-2-yl-2-oxaspiro[5.5]undecane-1,5-dione (PubChem CID 663263) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 4,4-dimethyl-3-thiophen-2-yl-2-oxaspiro[5.5]undecane-1,5-dione.

Molecular Properties

Compound Name4,4-dimethyl-3-thiophen-2-yl-2-oxaspiro[5.5]undecane-1,5-dione
PubChem CID663263
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name4,4-dimethyl-3-thiophen-2-yl-2-oxaspiro[5.5]undecane-1,5-dione
SMILESCC1(C)C(=O)C2(CCCCC2)C(=O)OC1c1cccs1
InChIInChI=1S/C16H20O3S/c1-15(2)12(11-7-6-10-20-11)19-14(18)16(13(15)17)8-4-3-5-9-16/h6-7,10,12H,3-5,8-9H2,1-2H3
InChIKeyIKCFXYAFHJDYLF-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4,4-dimethyl-3-thiophen-2-yl-2-oxaspiro[5.5]undecane-1,5-dione?
The IUPAC name of 4,4-dimethyl-3-thiophen-2-yl-2-oxaspiro[5.5]undecane-1,5-dione (CID 663263) is 4,4-dimethyl-3-thiophen-2-yl-2-oxaspiro[5.5]undecane-1,5-dione.
What is the SMILES notation for 4,4-dimethyl-3-thiophen-2-yl-2-oxaspiro[5.5]undecane-1,5-dione?
The canonical SMILES for 4,4-dimethyl-3-thiophen-2-yl-2-oxaspiro[5.5]undecane-1,5-dione is CC1(C)C(=O)C2(CCCCC2)C(=O)OC1c1cccs1.
What is the InChIKey of 4,4-dimethyl-3-thiophen-2-yl-2-oxaspiro[5.5]undecane-1,5-dione?
The InChIKey is IKCFXYAFHJDYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-15(2)12(11-7-6-10-20-11)19-14(18)16(13(15)17)8-4-3-5-9-16/h6-7,10,12H,3-5,8-9H2,1-2H3.
What are the key properties of 4,4-dimethyl-3-thiophen-2-yl-2-oxaspiro[5.5]undecane-1,5-dione?
4,4-dimethyl-3-thiophen-2-yl-2-oxaspiro[5.5]undecane-1,5-dione has a molecular weight of 292.40 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-thiophen-2-yl-2-oxaspiro[5.5]undecane-1,5-dione is sourced from PubChem (CID 663263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).