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'}

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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).