ethyl 7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate

C15H18O4 — CID 74961621

IUPACethyl 7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
SMILESC=CCC12C=CC(CC1C(=O)OCC)C1(CO1)C2=O
InChIInChI=1S/C15H18O4/c1-3-6-14-7-5-10(15(9-19-15)13(14)17)8-11(14)12(16)18-4-2/h3,5,7,10-11H,1,4,6,8-9H2,2H3
InChIKeySVHPBMLMUAGPLD-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.66
Rot. Bonds4

About ethyl 7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate

ethyl 7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate (PubChem CID 74961621) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is ethyl 7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
PubChem CID74961621
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Nameethyl 7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
SMILESC=CCC12C=CC(CC1C(=O)OCC)C1(CO1)C2=O
InChIInChI=1S/C15H18O4/c1-3-6-14-7-5-10(15(9-19-15)13(14)17)8-11(14)12(16)18-4-2/h3,5,7,10-11H,1,4,6,8-9H2,2H3
InChIKeySVHPBMLMUAGPLD-UHFFFAOYSA-N
XLogP1.66
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate with MolForge

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Related Compounds

methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-methoxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate
CID 56926016
Methyl 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
CID 74407324
methyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134923875
dimethyl (1R,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-1,2-dicarboxylate
CID 134925727
7-Butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 134975083
methyl (2S)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
CID 135023017
ethyl (2S,8'R)-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate
CID 135041963
methyl (2S,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate
CID 135042029
Ethyl 4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
CID 138965862
[(1S,2S,6S,8S,9S)-3',3',9-trimethyl-5,6',10-trioxospiro[4-oxatricyclo[6.2.2.01,6]dodec-11-ene-2,5'-cyclohexene]-9-yl] acetate
CID 139038450
ethyl (1R,2S,4S,8R)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate;ethyl (1S,2R,4R,8S)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
CID 139095334
methyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 102278925

Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The IUPAC name of ethyl 7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate (CID 74961621) is ethyl 7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate.
What is the SMILES notation for ethyl 7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The canonical SMILES for ethyl 7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate is C=CCC12C=CC(CC1C(=O)OCC)C1(CO1)C2=O.
What is the InChIKey of ethyl 7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The InChIKey is SVHPBMLMUAGPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-6-14-7-5-10(15(9-19-15)13(14)17)8-11(14)12(16)18-4-2/h3,5,7,10-11H,1,4,6,8-9H2,2H3.
What are the key properties of ethyl 7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
ethyl 7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate has a molecular weight of 262.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate is sourced from PubChem (CID 74961621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).