3-methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.6]dodec-4-ene

C18H21F3O4 — CID 10832222

IUPAC3-methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.6]dodec-4-ene
SMILESCOC1(c2ccc(OC(F)(F)F)cc2)C=CC2(CCCCCC2)OO1
InChIInChI=1S/C18H21F3O4/c1-22-17(14-6-8-15(9-7-14)23-18(19,20)21)13-12-16(24-25-17)10-4-2-3-5-11-16/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeyLHRQLDHDFRVVRV-UHFFFAOYSA-N
MW358.36 g/mol
LogP5.00
Rot. Bonds3

About 3-methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.6]dodec-4-ene

3-methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.6]dodec-4-ene (PubChem CID 10832222) has the molecular formula C18H21F3O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is 3-methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.6]dodec-4-ene.

Molecular Properties

Compound Name3-methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.6]dodec-4-ene
PubChem CID10832222
Molecular FormulaC18H21F3O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Name3-methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.6]dodec-4-ene
SMILESCOC1(c2ccc(OC(F)(F)F)cc2)C=CC2(CCCCCC2)OO1
InChIInChI=1S/C18H21F3O4/c1-22-17(14-6-8-15(9-7-14)23-18(19,20)21)13-12-16(24-25-17)10-4-2-3-5-11-16/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeyLHRQLDHDFRVVRV-UHFFFAOYSA-N
XLogP5.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.6]dodec-4-ene?
The IUPAC name of 3-methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.6]dodec-4-ene (CID 10832222) is 3-methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.6]dodec-4-ene.
What is the SMILES notation for 3-methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.6]dodec-4-ene?
The canonical SMILES for 3-methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.6]dodec-4-ene is COC1(c2ccc(OC(F)(F)F)cc2)C=CC2(CCCCCC2)OO1.
What is the InChIKey of 3-methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.6]dodec-4-ene?
The InChIKey is LHRQLDHDFRVVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O4/c1-22-17(14-6-8-15(9-7-14)23-18(19,20)21)13-12-16(24-25-17)10-4-2-3-5-11-16/h6-9,12-13H,2-5,10-11H2,1H3.
What are the key properties of 3-methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.6]dodec-4-ene?
3-methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.6]dodec-4-ene has a molecular weight of 358.36 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.6]dodec-4-ene is sourced from PubChem (CID 10832222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).