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

C18H28O2 — CID 15513016

IUPAC4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-2-one
SMILESCC(=O)CCC1=CCC[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C
InChIInChI=1S/C18H28O2/c1-13(19)7-8-14-6-5-10-17(4)11-9-15-12-18(14,17)20-16(15,2)3/h6,15H,5,7-12H2,1-4H3/t15-,17+,18+/m1/s1
InChIKeyQOQBZZJMTRWJAC-NJAFHUGGSA-N
MW276.42 g/mol
LogP4.43
Rot. Bonds3

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

4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-2-one (PubChem CID 15513016) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-2-one
PubChem CID15513016
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-2-one
SMILESCC(=O)CCC1=CCC[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C
InChIInChI=1S/C18H28O2/c1-13(19)7-8-14-6-5-10-17(4)11-9-15-12-18(14,17)20-16(15,2)3/h6,15H,5,7-12H2,1-4H3/t15-,17+,18+/m1/s1
InChIKeyQOQBZZJMTRWJAC-NJAFHUGGSA-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

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 4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-2-one?
The IUPAC name of 4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-2-one (CID 15513016) is 4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-2-one.
What is the SMILES notation for 4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-2-one?
The canonical SMILES for 4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-2-one is CC(=O)CCC1=CCC[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C.
What is the InChIKey of 4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-2-one?
The InChIKey is QOQBZZJMTRWJAC-NJAFHUGGSA-N. The full InChI is InChI=1S/C18H28O2/c1-13(19)7-8-14-6-5-10-17(4)11-9-15-12-18(14,17)20-16(15,2)3/h6,15H,5,7-12H2,1-4H3/t15-,17+,18+/m1/s1.
What are the key properties of 4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-2-one?
4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-2-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 4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-2-one is sourced from PubChem (CID 15513016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).