methyl 7,7-dimethoxy-8-oxo-1-[(E)-3-oxobut-1-enyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate

C16H20O6 — CID 122214344

IUPACmethyl 7,7-dimethoxy-8-oxo-1-[(E)-3-oxobut-1-enyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)C1CC2C=CC1(/C=C/C(C)=O)C(OC)(OC)C2=O
InChIInChI=1S/C16H20O6/c1-10(17)5-7-15-8-6-11(9-12(15)14(19)20-2)13(18)16(15,21-3)22-4/h5-8,11-12H,9H2,1-4H3/b7-5+
InChIKeyWSOZKVPFJPIBQV-FNORWQNLSA-N
MW308.33 g/mol
LogP1.06
Rot. Bonds5

About methyl 7,7-dimethoxy-8-oxo-1-[(E)-3-oxobut-1-enyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl 7,7-dimethoxy-8-oxo-1-[(E)-3-oxobut-1-enyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 122214344) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 7,7-dimethoxy-8-oxo-1-[(E)-3-oxobut-1-enyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7,7-dimethoxy-8-oxo-1-[(E)-3-oxobut-1-enyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID122214344
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namemethyl 7,7-dimethoxy-8-oxo-1-[(E)-3-oxobut-1-enyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)C1CC2C=CC1(/C=C/C(C)=O)C(OC)(OC)C2=O
InChIInChI=1S/C16H20O6/c1-10(17)5-7-15-8-6-11(9-12(15)14(19)20-2)13(18)16(15,21-3)22-4/h5-8,11-12H,9H2,1-4H3/b7-5+
InChIKeyWSOZKVPFJPIBQV-FNORWQNLSA-N
XLogP1.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 7,7-dimethoxy-8-oxo-1-[(E)-3-oxobut-1-enyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(Z)-but-2-enoyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 70683438
4,8,10,14-Tetramethyl-6-acetoxy-14-[16-acetoxy-19-(20,21-dimethyl)-18-ene]phenanthrene-1-ene-3,7-dione
CID 122222269
10-Acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 72828996
(1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione
CID 134957032
(1S,5S,7S)-9,9-dimethoxy-2-methyltricyclo[5.2.2.01,5]undeca-2,10-diene-4,8-dione
CID 139050857
[(1'S,3'R,4'R,11'S,13'S)-16',16'-dimethoxy-2,2-dimethyl-10',17'-dioxospiro[1,3-dioxane-5,5'-tetracyclo[11.2.2.01,11.04,9]heptadeca-8,14-diene]-3'-yl] acetate
CID 162419633
methyl (1R,4R,5R)-7,7-dimethoxy-5-methyl-8-oxo-5-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 10924359
Dimethyl 8-acetyloxy-1,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 12720746
methyl (1R,4S,8S)-6,6-dimethoxy-5-oxo-8-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 101348295
methyl (1S,2S,4S)-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101938211
methyl (4S,4aS,8aR)-6,8,8-trimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101941042
5,7-Diacetyl-1-methylspiro[bicyclo[2.2.2]oct-5-ene-3,5'-oxolane]-2,2'-dione
CID 117997204

Frequently Asked Questions

What is the IUPAC name of methyl 7,7-dimethoxy-8-oxo-1-[(E)-3-oxobut-1-enyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl 7,7-dimethoxy-8-oxo-1-[(E)-3-oxobut-1-enyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 122214344) is methyl 7,7-dimethoxy-8-oxo-1-[(E)-3-oxobut-1-enyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl 7,7-dimethoxy-8-oxo-1-[(E)-3-oxobut-1-enyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl 7,7-dimethoxy-8-oxo-1-[(E)-3-oxobut-1-enyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)C1CC2C=CC1(/C=C/C(C)=O)C(OC)(OC)C2=O.
What is the InChIKey of methyl 7,7-dimethoxy-8-oxo-1-[(E)-3-oxobut-1-enyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is WSOZKVPFJPIBQV-FNORWQNLSA-N. The full InChI is InChI=1S/C16H20O6/c1-10(17)5-7-15-8-6-11(9-12(15)14(19)20-2)13(18)16(15,21-3)22-4/h5-8,11-12H,9H2,1-4H3/b7-5+.
What are the key properties of methyl 7,7-dimethoxy-8-oxo-1-[(E)-3-oxobut-1-enyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl 7,7-dimethoxy-8-oxo-1-[(E)-3-oxobut-1-enyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,7-dimethoxy-8-oxo-1-[(E)-3-oxobut-1-enyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 122214344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).