methyl (1R,6R,8S)-8-methyl-7,9,10-trioxatricyclo[6.2.2.01,6]dodec-11-ene-12-carboxylate

C12H16O5 — CID 56641259

IUPACmethyl (1R,6R,8S)-8-methyl-7,9,10-trioxatricyclo[6.2.2.01,6]dodec-11-ene-12-carboxylate
SMILESCOC(=O)C1=C[C@]23CCCC[C@H]2O[C@@]1(C)OO3
InChIInChI=1S/C12H16O5/c1-11-8(10(13)14-2)7-12(17-16-11)6-4-3-5-9(12)15-11/h7,9H,3-6H2,1-2H3/t9-,11+,12-/m1/s1
InChIKeySOQKJEHXIQAKFH-ADEWGFFLSA-N
MW240.25 g/mol
LogP1.48
Rot. Bonds1

About methyl (1R,6R,8S)-8-methyl-7,9,10-trioxatricyclo[6.2.2.01,6]dodec-11-ene-12-carboxylate

methyl (1R,6R,8S)-8-methyl-7,9,10-trioxatricyclo[6.2.2.01,6]dodec-11-ene-12-carboxylate (PubChem CID 56641259) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl (1R,6R,8S)-8-methyl-7,9,10-trioxatricyclo[6.2.2.01,6]dodec-11-ene-12-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R,8S)-8-methyl-7,9,10-trioxatricyclo[6.2.2.01,6]dodec-11-ene-12-carboxylate
PubChem CID56641259
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl (1R,6R,8S)-8-methyl-7,9,10-trioxatricyclo[6.2.2.01,6]dodec-11-ene-12-carboxylate
SMILESCOC(=O)C1=C[C@]23CCCC[C@H]2O[C@@]1(C)OO3
InChIInChI=1S/C12H16O5/c1-11-8(10(13)14-2)7-12(17-16-11)6-4-3-5-9(12)15-11/h7,9H,3-6H2,1-2H3/t9-,11+,12-/m1/s1
InChIKeySOQKJEHXIQAKFH-ADEWGFFLSA-N
XLogP1.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R,8S)-8-methyl-7,9,10-trioxatricyclo[6.2.2.01,6]dodec-11-ene-12-carboxylate?
The IUPAC name of methyl (1R,6R,8S)-8-methyl-7,9,10-trioxatricyclo[6.2.2.01,6]dodec-11-ene-12-carboxylate (CID 56641259) is methyl (1R,6R,8S)-8-methyl-7,9,10-trioxatricyclo[6.2.2.01,6]dodec-11-ene-12-carboxylate.
What is the SMILES notation for methyl (1R,6R,8S)-8-methyl-7,9,10-trioxatricyclo[6.2.2.01,6]dodec-11-ene-12-carboxylate?
The canonical SMILES for methyl (1R,6R,8S)-8-methyl-7,9,10-trioxatricyclo[6.2.2.01,6]dodec-11-ene-12-carboxylate is COC(=O)C1=C[C@]23CCCC[C@H]2O[C@@]1(C)OO3.
What is the InChIKey of methyl (1R,6R,8S)-8-methyl-7,9,10-trioxatricyclo[6.2.2.01,6]dodec-11-ene-12-carboxylate?
The InChIKey is SOQKJEHXIQAKFH-ADEWGFFLSA-N. The full InChI is InChI=1S/C12H16O5/c1-11-8(10(13)14-2)7-12(17-16-11)6-4-3-5-9(12)15-11/h7,9H,3-6H2,1-2H3/t9-,11+,12-/m1/s1.
What are the key properties of methyl (1R,6R,8S)-8-methyl-7,9,10-trioxatricyclo[6.2.2.01,6]dodec-11-ene-12-carboxylate?
methyl (1R,6R,8S)-8-methyl-7,9,10-trioxatricyclo[6.2.2.01,6]dodec-11-ene-12-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R,8S)-8-methyl-7,9,10-trioxatricyclo[6.2.2.01,6]dodec-11-ene-12-carboxylate is sourced from PubChem (CID 56641259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).