(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one

C18H28O2 — CID 12039329

IUPAC(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one
SMILESCCCCC1=CC(=O)C[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C
InChIInChI=1S/C18H28O2/c1-5-6-7-13-10-15(19)12-17(4)9-8-14-11-18(13,17)20-16(14,2)3/h10,14H,5-9,11-12H2,1-4H3/t14-,17-,18+/m1/s1
InChIKeyRQTJOLQTJAXFIA-OLMNPRSZSA-N
MW276.42 g/mol
LogP4.43
Rot. Bonds3

About (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one

(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one (PubChem CID 12039329) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one.

Molecular Properties

Compound Name(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one
PubChem CID12039329
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one
SMILESCCCCC1=CC(=O)C[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C
InChIInChI=1S/C18H28O2/c1-5-6-7-13-10-15(19)12-17(4)9-8-14-11-18(13,17)20-16(14,2)3/h10,14H,5-9,11-12H2,1-4H3/t14-,17-,18+/m1/s1
InChIKeyRQTJOLQTJAXFIA-OLMNPRSZSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one?
The IUPAC name of (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one (CID 12039329) is (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one.
What is the SMILES notation for (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one?
The canonical SMILES for (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one is CCCCC1=CC(=O)C[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C.
What is the InChIKey of (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one?
The InChIKey is RQTJOLQTJAXFIA-OLMNPRSZSA-N. The full InChI is InChI=1S/C18H28O2/c1-5-6-7-13-10-15(19)12-17(4)9-8-14-11-18(13,17)20-16(14,2)3/h10,14H,5-9,11-12H2,1-4H3/t14-,17-,18+/m1/s1.
What are the key properties of (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one?
(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one has a molecular weight of 276.42 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one is sourced from PubChem (CID 12039329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).