(1R,6S,9R)-6,10,10-trimethyl-2-(4,4,4-trifluorobutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene

C18H27F3O — CID 163366286

IUPAC(1R,6S,9R)-6,10,10-trimethyl-2-(4,4,4-trifluorobutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
SMILESCC1(C)O[C@]23C[C@H]1CC[C@]2(C)CCC=C3CCCC(F)(F)F
InChIInChI=1S/C18H27F3O/c1-15(2)14-8-11-16(3)9-4-6-13(17(16,12-14)22-15)7-5-10-18(19,20)21/h6,14H,4-5,7-12H2,1-3H3/t14-,16+,17+/m1/s1
InChIKeyREFSOUZNHGEPPY-PVAVHDDUSA-N
MW316.41 g/mol
LogP5.79
Rot. Bonds3

About (1R,6S,9R)-6,10,10-trimethyl-2-(4,4,4-trifluorobutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene

(1R,6S,9R)-6,10,10-trimethyl-2-(4,4,4-trifluorobutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene (PubChem CID 163366286) has the molecular formula C18H27F3O and a molecular weight of 316.41 g/mol. Its IUPAC name is (1R,6S,9R)-6,10,10-trimethyl-2-(4,4,4-trifluorobutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene.

Molecular Properties

Compound Name(1R,6S,9R)-6,10,10-trimethyl-2-(4,4,4-trifluorobutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
PubChem CID163366286
Molecular FormulaC18H27F3O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name(1R,6S,9R)-6,10,10-trimethyl-2-(4,4,4-trifluorobutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
SMILESCC1(C)O[C@]23C[C@H]1CC[C@]2(C)CCC=C3CCCC(F)(F)F
InChIInChI=1S/C18H27F3O/c1-15(2)14-8-11-16(3)9-4-6-13(17(16,12-14)22-15)7-5-10-18(19,20)21/h6,14H,4-5,7-12H2,1-3H3/t14-,16+,17+/m1/s1
InChIKeyREFSOUZNHGEPPY-PVAVHDDUSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.41
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1R,6S,9R)-6,10,10-trimethyl-2-(4,4,4-trifluorobutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
The IUPAC name of (1R,6S,9R)-6,10,10-trimethyl-2-(4,4,4-trifluorobutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene (CID 163366286) is (1R,6S,9R)-6,10,10-trimethyl-2-(4,4,4-trifluorobutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene.
What is the SMILES notation for (1R,6S,9R)-6,10,10-trimethyl-2-(4,4,4-trifluorobutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
The canonical SMILES for (1R,6S,9R)-6,10,10-trimethyl-2-(4,4,4-trifluorobutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene is CC1(C)O[C@]23C[C@H]1CC[C@]2(C)CCC=C3CCCC(F)(F)F.
What is the InChIKey of (1R,6S,9R)-6,10,10-trimethyl-2-(4,4,4-trifluorobutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
The InChIKey is REFSOUZNHGEPPY-PVAVHDDUSA-N. The full InChI is InChI=1S/C18H27F3O/c1-15(2)14-8-11-16(3)9-4-6-13(17(16,12-14)22-15)7-5-10-18(19,20)21/h6,14H,4-5,7-12H2,1-3H3/t14-,16+,17+/m1/s1.
What are the key properties of (1R,6S,9R)-6,10,10-trimethyl-2-(4,4,4-trifluorobutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
(1R,6S,9R)-6,10,10-trimethyl-2-(4,4,4-trifluorobutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene has a molecular weight of 316.41 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,9R)-6,10,10-trimethyl-2-(4,4,4-trifluorobutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene is sourced from PubChem (CID 163366286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).