(1R,8R)-12-oxatricyclo[6.3.1.01,6]dodec-5-en-9-one

C11H14O2 — CID 135036944

IUPAC(1R,8R)-12-oxatricyclo[6.3.1.01,6]dodec-5-en-9-one
SMILESO=C1CC[C@]23CCCC=C2C[C@H]1O3
InChIInChI=1S/C11H14O2/c12-9-4-6-11-5-2-1-3-8(11)7-10(9)13-11/h3,10H,1-2,4-7H2/t10-,11-/m1/s1
InChIKeyLQEZRXBWXQWXLJ-GHMZBOCLSA-N
MW178.23 g/mol
LogP1.99
Rot. Bonds

About (1R,8R)-12-oxatricyclo[6.3.1.01,6]dodec-5-en-9-one

(1R,8R)-12-oxatricyclo[6.3.1.01,6]dodec-5-en-9-one (PubChem CID 135036944) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (1R,8R)-12-oxatricyclo[6.3.1.01,6]dodec-5-en-9-one.

Molecular Properties

Compound Name(1R,8R)-12-oxatricyclo[6.3.1.01,6]dodec-5-en-9-one
PubChem CID135036944
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(1R,8R)-12-oxatricyclo[6.3.1.01,6]dodec-5-en-9-one
SMILESO=C1CC[C@]23CCCC=C2C[C@H]1O3
InChIInChI=1S/C11H14O2/c12-9-4-6-11-5-2-1-3-8(11)7-10(9)13-11/h3,10H,1-2,4-7H2/t10-,11-/m1/s1
InChIKeyLQEZRXBWXQWXLJ-GHMZBOCLSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.99
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 (1R,8R)-12-oxatricyclo[6.3.1.01,6]dodec-5-en-9-one?
The IUPAC name of (1R,8R)-12-oxatricyclo[6.3.1.01,6]dodec-5-en-9-one (CID 135036944) is (1R,8R)-12-oxatricyclo[6.3.1.01,6]dodec-5-en-9-one.
What is the SMILES notation for (1R,8R)-12-oxatricyclo[6.3.1.01,6]dodec-5-en-9-one?
The canonical SMILES for (1R,8R)-12-oxatricyclo[6.3.1.01,6]dodec-5-en-9-one is O=C1CC[C@]23CCCC=C2C[C@H]1O3.
What is the InChIKey of (1R,8R)-12-oxatricyclo[6.3.1.01,6]dodec-5-en-9-one?
The InChIKey is LQEZRXBWXQWXLJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H14O2/c12-9-4-6-11-5-2-1-3-8(11)7-10(9)13-11/h3,10H,1-2,4-7H2/t10-,11-/m1/s1.
What are the key properties of (1R,8R)-12-oxatricyclo[6.3.1.01,6]dodec-5-en-9-one?
(1R,8R)-12-oxatricyclo[6.3.1.01,6]dodec-5-en-9-one has a molecular weight of 178.23 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R)-12-oxatricyclo[6.3.1.01,6]dodec-5-en-9-one is sourced from PubChem (CID 135036944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).