ethyl (1S,8R,9R)-11-methyl-12-oxotricyclo[6.2.2.01,6]dodec-6-ene-9-carboxylate

C16H22O3 — CID 24752382

IUPACethyl (1S,8R,9R)-11-methyl-12-oxotricyclo[6.2.2.01,6]dodec-6-ene-9-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@]23CCCCC2=C[C@H]1C(=O)C3C
InChIInChI=1S/C16H22O3/c1-3-19-15(18)13-9-16-7-5-4-6-11(16)8-12(13)14(17)10(16)2/h8,10,12-13H,3-7,9H2,1-2H3/t10?,12-,13-,16+/m1/s1
InChIKeyRHWVXDOIKBOPRN-WJHBYISYSA-N
MW262.35 g/mol
LogP2.89
Rot. Bonds2

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

ethyl (1S,8R,9R)-11-methyl-12-oxotricyclo[6.2.2.01,6]dodec-6-ene-9-carboxylate (PubChem CID 24752382) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl (1S,8R,9R)-11-methyl-12-oxotricyclo[6.2.2.01,6]dodec-6-ene-9-carboxylate.

Molecular Properties

Compound Nameethyl (1S,8R,9R)-11-methyl-12-oxotricyclo[6.2.2.01,6]dodec-6-ene-9-carboxylate
PubChem CID24752382
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nameethyl (1S,8R,9R)-11-methyl-12-oxotricyclo[6.2.2.01,6]dodec-6-ene-9-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@]23CCCCC2=C[C@H]1C(=O)C3C
InChIInChI=1S/C16H22O3/c1-3-19-15(18)13-9-16-7-5-4-6-11(16)8-12(13)14(17)10(16)2/h8,10,12-13H,3-7,9H2,1-2H3/t10?,12-,13-,16+/m1/s1
InChIKeyRHWVXDOIKBOPRN-WJHBYISYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,8R,9R)-11-methyl-12-oxotricyclo[6.2.2.01,6]dodec-6-ene-9-carboxylate?
The IUPAC name of ethyl (1S,8R,9R)-11-methyl-12-oxotricyclo[6.2.2.01,6]dodec-6-ene-9-carboxylate (CID 24752382) is ethyl (1S,8R,9R)-11-methyl-12-oxotricyclo[6.2.2.01,6]dodec-6-ene-9-carboxylate.
What is the SMILES notation for ethyl (1S,8R,9R)-11-methyl-12-oxotricyclo[6.2.2.01,6]dodec-6-ene-9-carboxylate?
The canonical SMILES for ethyl (1S,8R,9R)-11-methyl-12-oxotricyclo[6.2.2.01,6]dodec-6-ene-9-carboxylate is CCOC(=O)[C@@H]1C[C@]23CCCCC2=C[C@H]1C(=O)C3C.
What is the InChIKey of ethyl (1S,8R,9R)-11-methyl-12-oxotricyclo[6.2.2.01,6]dodec-6-ene-9-carboxylate?
The InChIKey is RHWVXDOIKBOPRN-WJHBYISYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-19-15(18)13-9-16-7-5-4-6-11(16)8-12(13)14(17)10(16)2/h8,10,12-13H,3-7,9H2,1-2H3/t10?,12-,13-,16+/m1/s1.
What are the key properties of ethyl (1S,8R,9R)-11-methyl-12-oxotricyclo[6.2.2.01,6]dodec-6-ene-9-carboxylate?
ethyl (1S,8R,9R)-11-methyl-12-oxotricyclo[6.2.2.01,6]dodec-6-ene-9-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,8R,9R)-11-methyl-12-oxotricyclo[6.2.2.01,6]dodec-6-ene-9-carboxylate is sourced from PubChem (CID 24752382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).