ethyl (1R,5S,7R)-12-ethenyl-10-oxotricyclo[5.3.2.01,5]dodec-8-ene-9-carboxylate

C17H22O3 — CID 11323312

IUPACethyl (1R,5S,7R)-12-ethenyl-10-oxotricyclo[5.3.2.01,5]dodec-8-ene-9-carboxylate
SMILESC=CC1C[C@]23CCC[C@H]2C[C@H]1C=C(C(=O)OCC)C3=O
InChIInChI=1S/C17H22O3/c1-3-11-10-17-7-5-6-13(17)8-12(11)9-14(15(17)18)16(19)20-4-2/h3,9,11-13H,1,4-8,10H2,2H3/t11?,12-,13-,17+/m0/s1
InChIKeyXRWZDCJQPMLKFM-WLRYYPKHSA-N
MW274.36 g/mol
LogP3.06
Rot. Bonds3

About ethyl (1R,5S,7R)-12-ethenyl-10-oxotricyclo[5.3.2.01,5]dodec-8-ene-9-carboxylate

ethyl (1R,5S,7R)-12-ethenyl-10-oxotricyclo[5.3.2.01,5]dodec-8-ene-9-carboxylate (PubChem CID 11323312) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl (1R,5S,7R)-12-ethenyl-10-oxotricyclo[5.3.2.01,5]dodec-8-ene-9-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,7R)-12-ethenyl-10-oxotricyclo[5.3.2.01,5]dodec-8-ene-9-carboxylate
PubChem CID11323312
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nameethyl (1R,5S,7R)-12-ethenyl-10-oxotricyclo[5.3.2.01,5]dodec-8-ene-9-carboxylate
SMILESC=CC1C[C@]23CCC[C@H]2C[C@H]1C=C(C(=O)OCC)C3=O
InChIInChI=1S/C17H22O3/c1-3-11-10-17-7-5-6-13(17)8-12(11)9-14(15(17)18)16(19)20-4-2/h3,9,11-13H,1,4-8,10H2,2H3/t11?,12-,13-,17+/m0/s1
InChIKeyXRWZDCJQPMLKFM-WLRYYPKHSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (1R,5S,7R)-12-ethenyl-10-oxotricyclo[5.3.2.01,5]dodec-8-ene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,7R)-12-ethenyl-10-oxotricyclo[5.3.2.01,5]dodec-8-ene-9-carboxylate?
The IUPAC name of ethyl (1R,5S,7R)-12-ethenyl-10-oxotricyclo[5.3.2.01,5]dodec-8-ene-9-carboxylate (CID 11323312) is ethyl (1R,5S,7R)-12-ethenyl-10-oxotricyclo[5.3.2.01,5]dodec-8-ene-9-carboxylate.
What is the SMILES notation for ethyl (1R,5S,7R)-12-ethenyl-10-oxotricyclo[5.3.2.01,5]dodec-8-ene-9-carboxylate?
The canonical SMILES for ethyl (1R,5S,7R)-12-ethenyl-10-oxotricyclo[5.3.2.01,5]dodec-8-ene-9-carboxylate is C=CC1C[C@]23CCC[C@H]2C[C@H]1C=C(C(=O)OCC)C3=O.
What is the InChIKey of ethyl (1R,5S,7R)-12-ethenyl-10-oxotricyclo[5.3.2.01,5]dodec-8-ene-9-carboxylate?
The InChIKey is XRWZDCJQPMLKFM-WLRYYPKHSA-N. The full InChI is InChI=1S/C17H22O3/c1-3-11-10-17-7-5-6-13(17)8-12(11)9-14(15(17)18)16(19)20-4-2/h3,9,11-13H,1,4-8,10H2,2H3/t11?,12-,13-,17+/m0/s1.
What are the key properties of ethyl (1R,5S,7R)-12-ethenyl-10-oxotricyclo[5.3.2.01,5]dodec-8-ene-9-carboxylate?
ethyl (1R,5S,7R)-12-ethenyl-10-oxotricyclo[5.3.2.01,5]dodec-8-ene-9-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,7R)-12-ethenyl-10-oxotricyclo[5.3.2.01,5]dodec-8-ene-9-carboxylate is sourced from PubChem (CID 11323312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).