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

C18H30O — CID 11300005

IUPAC(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
SMILESCCCCC1=CCC[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C
InChIInChI=1S/C18H30O/c1-5-6-8-14-9-7-11-17(4)12-10-15-13-18(14,17)19-16(15,2)3/h9,15H,5-8,10-13H2,1-4H3/t15-,17+,18+/m1/s1
InChIKeyRMGSYWBFOGEHLE-NJAFHUGGSA-N
MW262.44 g/mol
LogP5.25
Rot. Bonds3

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

(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene (PubChem CID 11300005) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is (1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene.

Molecular Properties

Compound Name(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
PubChem CID11300005
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
SMILESCCCCC1=CCC[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C
InChIInChI=1S/C18H30O/c1-5-6-8-14-9-7-11-17(4)12-10-15-13-18(14,17)19-16(15,2)3/h9,15H,5-8,10-13H2,1-4H3/t15-,17+,18+/m1/s1
InChIKeyRMGSYWBFOGEHLE-NJAFHUGGSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.25
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)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
The IUPAC name of (1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene (CID 11300005) is (1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene.
What is the SMILES notation for (1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
The canonical SMILES for (1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene is CCCCC1=CCC[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C.
What is the InChIKey of (1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
The InChIKey is RMGSYWBFOGEHLE-NJAFHUGGSA-N. The full InChI is InChI=1S/C18H30O/c1-5-6-8-14-9-7-11-17(4)12-10-15-13-18(14,17)19-16(15,2)3/h9,15H,5-8,10-13H2,1-4H3/t15-,17+,18+/m1/s1.
What are the key properties of (1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene has a molecular weight of 262.44 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene is sourced from PubChem (CID 11300005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).