[(1R,2S,4R,6R,9E,11S)-9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl] acetate

C17H24O4 — CID 46939892

IUPAC[(1R,2S,4R,6R,9E,11S)-9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)O[C@@H]2CC/C(C=O)=C\[C@H]2[C@@H]1C2(C)C
InChIInChI=1S/C17H24O4/c1-10(19)20-13-8-17(4)14(21-17)6-5-11(9-18)7-12-15(13)16(12,2)3/h7,9,12-15H,5-6,8H2,1-4H3/b11-7+/t12-,13-,14+,15-,17+/m0/s1
InChIKeyYMAUHVYKJCCITR-HJNLJHLQSA-N
MW292.38 g/mol
LogP2.66
Rot. Bonds2

About [(1R,2S,4R,6R,9E,11S)-9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl] acetate

[(1R,2S,4R,6R,9E,11S)-9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl] acetate (PubChem CID 46939892) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(1R,2S,4R,6R,9E,11S)-9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4R,6R,9E,11S)-9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl] acetate
PubChem CID46939892
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(1R,2S,4R,6R,9E,11S)-9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)O[C@@H]2CC/C(C=O)=C\[C@H]2[C@@H]1C2(C)C
InChIInChI=1S/C17H24O4/c1-10(19)20-13-8-17(4)14(21-17)6-5-11(9-18)7-12-15(13)16(12,2)3/h7,9,12-15H,5-6,8H2,1-4H3/b11-7+/t12-,13-,14+,15-,17+/m0/s1
InChIKeyYMAUHVYKJCCITR-HJNLJHLQSA-N
XLogP2.66
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,4R,6R,9E,11S)-9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,6R,9E,11S)-9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl] acetate?
The IUPAC name of [(1R,2S,4R,6R,9E,11S)-9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl] acetate (CID 46939892) is [(1R,2S,4R,6R,9E,11S)-9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl] acetate.
What is the SMILES notation for [(1R,2S,4R,6R,9E,11S)-9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl] acetate?
The canonical SMILES for [(1R,2S,4R,6R,9E,11S)-9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)O[C@@H]2CC/C(C=O)=C\[C@H]2[C@@H]1C2(C)C.
What is the InChIKey of [(1R,2S,4R,6R,9E,11S)-9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl] acetate?
The InChIKey is YMAUHVYKJCCITR-HJNLJHLQSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(19)20-13-8-17(4)14(21-17)6-5-11(9-18)7-12-15(13)16(12,2)3/h7,9,12-15H,5-6,8H2,1-4H3/b11-7+/t12-,13-,14+,15-,17+/m0/s1.
What are the key properties of [(1R,2S,4R,6R,9E,11S)-9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl] acetate?
[(1R,2S,4R,6R,9E,11S)-9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl] acetate has a molecular weight of 292.38 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,6R,9E,11S)-9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl] acetate is sourced from PubChem (CID 46939892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).