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

C18H29FO — CID 163366290

IUPAC(1R,6S,9R)-2-(4-fluorobutyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
SMILESCC1(C)O[C@]23C[C@H]1CC[C@]2(C)CCC=C3CCCCF
InChIInChI=1S/C18H29FO/c1-16(2)15-9-11-17(3)10-6-8-14(7-4-5-12-19)18(17,13-15)20-16/h8,15H,4-7,9-13H2,1-3H3/t15-,17+,18+/m1/s1
InChIKeyIKFLJUCLVLRASE-NJAFHUGGSA-N
MW280.43 g/mol
LogP5.20
Rot. Bonds4

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

(1R,6S,9R)-2-(4-fluorobutyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene (PubChem CID 163366290) has the molecular formula C18H29FO and a molecular weight of 280.43 g/mol. Its IUPAC name is (1R,6S,9R)-2-(4-fluorobutyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene.

Molecular Properties

Compound Name(1R,6S,9R)-2-(4-fluorobutyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
PubChem CID163366290
Molecular FormulaC18H29FO
Molecular Weight280.43 g/mol
Exact Mass280.22
IUPAC Name(1R,6S,9R)-2-(4-fluorobutyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
SMILESCC1(C)O[C@]23C[C@H]1CC[C@]2(C)CCC=C3CCCCF
InChIInChI=1S/C18H29FO/c1-16(2)15-9-11-17(3)10-6-8-14(7-4-5-12-19)18(17,13-15)20-16/h8,15H,4-7,9-13H2,1-3H3/t15-,17+,18+/m1/s1
InChIKeyIKFLJUCLVLRASE-NJAFHUGGSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.43
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,9R)-2-(4-fluorobutyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
The IUPAC name of (1R,6S,9R)-2-(4-fluorobutyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene (CID 163366290) is (1R,6S,9R)-2-(4-fluorobutyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene.
What is the SMILES notation for (1R,6S,9R)-2-(4-fluorobutyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
The canonical SMILES for (1R,6S,9R)-2-(4-fluorobutyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene is CC1(C)O[C@]23C[C@H]1CC[C@]2(C)CCC=C3CCCCF.
What is the InChIKey of (1R,6S,9R)-2-(4-fluorobutyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
The InChIKey is IKFLJUCLVLRASE-NJAFHUGGSA-N. The full InChI is InChI=1S/C18H29FO/c1-16(2)15-9-11-17(3)10-6-8-14(7-4-5-12-19)18(17,13-15)20-16/h8,15H,4-7,9-13H2,1-3H3/t15-,17+,18+/m1/s1.
What are the key properties of (1R,6S,9R)-2-(4-fluorobutyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
(1R,6S,9R)-2-(4-fluorobutyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene has a molecular weight of 280.43 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,9R)-2-(4-fluorobutyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene is sourced from PubChem (CID 163366290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).