methyl 12,12-dimethoxy-11-oxo-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-9-carboxylate

C15H20O6 — CID 100943025

IUPACmethyl 12,12-dimethoxy-11-oxo-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-9-carboxylate
SMILESCOC(=O)C1=CC2C(=O)C(OC)(OC)C1C1CCCOC21
InChIInChI=1S/C15H20O6/c1-18-14(17)9-7-10-12-8(5-4-6-21-12)11(9)15(19-2,20-3)13(10)16/h7-8,10-12H,4-6H2,1-3H3
InChIKeySZBSGQOXAVUHEJ-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.70
Rot. Bonds3

About methyl 12,12-dimethoxy-11-oxo-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-9-carboxylate

methyl 12,12-dimethoxy-11-oxo-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-9-carboxylate (PubChem CID 100943025) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl 12,12-dimethoxy-11-oxo-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl 12,12-dimethoxy-11-oxo-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-9-carboxylate
PubChem CID100943025
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namemethyl 12,12-dimethoxy-11-oxo-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-9-carboxylate
SMILESCOC(=O)C1=CC2C(=O)C(OC)(OC)C1C1CCCOC21
InChIInChI=1S/C15H20O6/c1-18-14(17)9-7-10-12-8(5-4-6-21-12)11(9)15(19-2,20-3)13(10)16/h7-8,10-12H,4-6H2,1-3H3
InChIKeySZBSGQOXAVUHEJ-UHFFFAOYSA-N
XLogP0.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 12,12-dimethoxy-11-oxo-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-9-carboxylate with MolForge

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Related Compounds

methyl (1S,2S,6S,7R)-4-acetyl-10,10-dimethoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 12079325
dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate
CID 134925027
methyl (1S,4R,7R)-5,5-dimethoxy-6-oxo-7-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 11185102
[(1R,2S,3S,7S,9R,13S,15S,17S)-3,15-diacetyloxy-2,6-dimethyl-14-methylidene-4,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-17-yl]methyl acetate
CID 13230957
methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate
CID 15401612
Methyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate
CID 100982220
Methyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-10-carboxylate
CID 100982227
methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate
CID 101086293
methyl (1R,3R,7R,8R)-1,3-dimethoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate
CID 10540842
dimethyl (1S,4R,5S)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate
CID 10664008
dimethyl (1S,2S,7S,8S)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate
CID 10740985
methyl (1S,4R,8S)-8-acetyl-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 10805039

Frequently Asked Questions

What is the IUPAC name of methyl 12,12-dimethoxy-11-oxo-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-9-carboxylate?
The IUPAC name of methyl 12,12-dimethoxy-11-oxo-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-9-carboxylate (CID 100943025) is methyl 12,12-dimethoxy-11-oxo-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-9-carboxylate.
What is the SMILES notation for methyl 12,12-dimethoxy-11-oxo-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-9-carboxylate?
The canonical SMILES for methyl 12,12-dimethoxy-11-oxo-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-9-carboxylate is COC(=O)C1=CC2C(=O)C(OC)(OC)C1C1CCCOC21.
What is the InChIKey of methyl 12,12-dimethoxy-11-oxo-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-9-carboxylate?
The InChIKey is SZBSGQOXAVUHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-18-14(17)9-7-10-12-8(5-4-6-21-12)11(9)15(19-2,20-3)13(10)16/h7-8,10-12H,4-6H2,1-3H3.
What are the key properties of methyl 12,12-dimethoxy-11-oxo-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-9-carboxylate?
methyl 12,12-dimethoxy-11-oxo-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-9-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12,12-dimethoxy-11-oxo-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-9-carboxylate is sourced from PubChem (CID 100943025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).