dimethyl 8-acetyloxy-1,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

C16H20O7 — CID 12720746

IUPACdimethyl 8-acetyloxy-1,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2(C)C=CC1C(C)(OC(C)=O)C2=O
InChIInChI=1S/C16H20O7/c1-8(17)23-16(3)9-6-7-15(2,14(16)20)11(13(19)22-5)10(9)12(18)21-4/h6-7,9-11H,1-5H3
InChIKeyADMUGHMQPYOOQS-UHFFFAOYSA-N
MW324.33 g/mol
LogP0.66
Rot. Bonds3

About dimethyl 8-acetyloxy-1,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

dimethyl 8-acetyloxy-1,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (PubChem CID 12720746) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is dimethyl 8-acetyloxy-1,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-acetyloxy-1,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
PubChem CID12720746
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Namedimethyl 8-acetyloxy-1,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2(C)C=CC1C(C)(OC(C)=O)C2=O
InChIInChI=1S/C16H20O7/c1-8(17)23-16(3)9-6-7-15(2,14(16)20)11(13(19)22-5)10(9)12(18)21-4/h6-7,9-11H,1-5H3
InChIKeyADMUGHMQPYOOQS-UHFFFAOYSA-N
XLogP0.66
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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
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
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
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
methyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 102278925
diethyl (1R,2R,3S,4R,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 10498309
diethyl (1R,2S,3S,4R,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 10713096
methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10925631

Frequently Asked Questions

What is the IUPAC name of dimethyl 8-acetyloxy-1,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 8-acetyloxy-1,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (CID 12720746) is dimethyl 8-acetyloxy-1,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 8-acetyloxy-1,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 8-acetyloxy-1,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is COC(=O)C1C(C(=O)OC)C2(C)C=CC1C(C)(OC(C)=O)C2=O.
What is the InChIKey of dimethyl 8-acetyloxy-1,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The InChIKey is ADMUGHMQPYOOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7/c1-8(17)23-16(3)9-6-7-15(2,14(16)20)11(13(19)22-5)10(9)12(18)21-4/h6-7,9-11H,1-5H3.
What are the key properties of dimethyl 8-acetyloxy-1,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
dimethyl 8-acetyloxy-1,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate has a molecular weight of 324.33 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-acetyloxy-1,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 12720746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).