[(1R,4Z,6S,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] acetate

C17H28O3 — CID 162951433

IUPAC[(1R,4Z,6S,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C)CC[C@H]2O[C@@]2(C)CCCC1(C)C
InChIInChI=1S/C17H28O3/c1-12-7-8-14-17(5,20-14)10-6-9-16(3,4)15(11-12)19-13(2)18/h11,14-15H,6-10H2,1-5H3/b12-11-/t14-,15+,17+/m1/s1
InChIKeyUZUDELGKTSYJPI-LBIGIIJSSA-N
MW280.41 g/mol
LogP4.01
Rot. Bonds1

About [(1R,4Z,6S,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] acetate

[(1R,4Z,6S,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] acetate (PubChem CID 162951433) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1R,4Z,6S,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(1R,4Z,6S,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] acetate
PubChem CID162951433
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(1R,4Z,6S,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C)CC[C@H]2O[C@@]2(C)CCCC1(C)C
InChIInChI=1S/C17H28O3/c1-12-7-8-14-17(5,20-14)10-6-9-16(3,4)15(11-12)19-13(2)18/h11,14-15H,6-10H2,1-5H3/b12-11-/t14-,15+,17+/m1/s1
InChIKeyUZUDELGKTSYJPI-LBIGIIJSSA-N
XLogP4.01
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4Z,6S,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] acetate?
The IUPAC name of [(1R,4Z,6S,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] acetate (CID 162951433) is [(1R,4Z,6S,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] acetate.
What is the SMILES notation for [(1R,4Z,6S,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] acetate?
The canonical SMILES for [(1R,4Z,6S,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] acetate is CC(=O)O[C@H]1/C=C(/C)CC[C@H]2O[C@@]2(C)CCCC1(C)C.
What is the InChIKey of [(1R,4Z,6S,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] acetate?
The InChIKey is UZUDELGKTSYJPI-LBIGIIJSSA-N. The full InChI is InChI=1S/C17H28O3/c1-12-7-8-14-17(5,20-14)10-6-9-16(3,4)15(11-12)19-13(2)18/h11,14-15H,6-10H2,1-5H3/b12-11-/t14-,15+,17+/m1/s1.
What are the key properties of [(1R,4Z,6S,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] acetate?
[(1R,4Z,6S,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] acetate has a molecular weight of 280.41 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4Z,6S,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] acetate is sourced from PubChem (CID 162951433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).