methyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

C13H18O5 — CID 134923875

IUPACmethyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)C1C[C@H]2C(C)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C13H18O5/c1-7-5-8-9(12(15)16-2)6-10(7)13(17-3,18-4)11(8)14/h5,8-10H,6H2,1-4H3/t8-,9?,10-/m0/s1
InChIKeyHGUMUDJJZGZIIJ-SMILAEQMSA-N
MW254.28 g/mol
LogP0.93
Rot. Bonds3

About methyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 134923875) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID134923875
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)C1C[C@H]2C(C)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C13H18O5/c1-7-5-8-9(12(15)16-2)6-10(7)13(17-3,18-4)11(8)14/h5,8-10H,6H2,1-4H3/t8-,9?,10-/m0/s1
InChIKeyHGUMUDJJZGZIIJ-SMILAEQMSA-N
XLogP0.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
CID 74407324
Ethyl 7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
CID 74961621
dimethyl (1R,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-1,2-dicarboxylate
CID 134925727
methyl (1S,4S)-6-bromo-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134925728
methyl (2S)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
CID 135023017
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
methyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 102278924
methyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 102278925
(1R,4R,7S)-7-acetyl-5-fluoro-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 102278926
methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10925631
(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one
CID 11241838

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 134923875) is methyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)C1C[C@H]2C(C)=C[C@@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is HGUMUDJJZGZIIJ-SMILAEQMSA-N. The full InChI is InChI=1S/C13H18O5/c1-7-5-8-9(12(15)16-2)6-10(7)13(17-3,18-4)11(8)14/h5,8-10H,6H2,1-4H3/t8-,9?,10-/m0/s1.
What are the key properties of methyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 134923875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).