6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.2]oct-2-ene]-2,5-dione

C12H14O4 — CID 166808783

IUPAC6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.2]oct-2-ene]-2,5-dione
SMILESCC1OC(=O)C2(CC3C=CC2CC3)OC1=O
InChIInChI=1S/C12H14O4/c1-7-10(13)16-12(11(14)15-7)6-8-2-4-9(12)5-3-8/h2,4,7-9H,3,5-6H2,1H3
InChIKeyPHRHDEYLGJWQFC-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.20
Rot. Bonds

About 6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.2]oct-2-ene]-2,5-dione

6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.2]oct-2-ene]-2,5-dione (PubChem CID 166808783) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.2]oct-2-ene]-2,5-dione.

Molecular Properties

Compound Name6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.2]oct-2-ene]-2,5-dione
PubChem CID166808783
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.2]oct-2-ene]-2,5-dione
SMILESCC1OC(=O)C2(CC3C=CC2CC3)OC1=O
InChIInChI=1S/C12H14O4/c1-7-10(13)16-12(11(14)15-7)6-8-2-4-9(12)5-3-8/h2,4,7-9H,3,5-6H2,1H3
InChIKeyPHRHDEYLGJWQFC-UHFFFAOYSA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.2]oct-2-ene]-2,5-dione?
The IUPAC name of 6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.2]oct-2-ene]-2,5-dione (CID 166808783) is 6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.2]oct-2-ene]-2,5-dione.
What is the SMILES notation for 6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.2]oct-2-ene]-2,5-dione?
The canonical SMILES for 6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.2]oct-2-ene]-2,5-dione is CC1OC(=O)C2(CC3C=CC2CC3)OC1=O.
What is the InChIKey of 6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.2]oct-2-ene]-2,5-dione?
The InChIKey is PHRHDEYLGJWQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7-10(13)16-12(11(14)15-7)6-8-2-4-9(12)5-3-8/h2,4,7-9H,3,5-6H2,1H3.
What are the key properties of 6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.2]oct-2-ene]-2,5-dione?
6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.2]oct-2-ene]-2,5-dione has a molecular weight of 222.24 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.2]oct-2-ene]-2,5-dione is sourced from PubChem (CID 166808783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).