(1R,6R)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione

C11H12O3 — CID 140813595

IUPAC(1R,6R)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione
SMILESO=C1C[C@]23CCC=C[C@@]2(C1)C(=O)OC3
InChIInChI=1S/C11H12O3/c12-8-5-10-3-1-2-4-11(10,6-8)9(13)14-7-10/h2,4H,1,3,5-7H2/t10-,11+/m0/s1
InChIKeyVLSPVLQFGFBRTI-WDEREUQCSA-N
MW192.21 g/mol
LogP1.23
Rot. Bonds

About (1R,6R)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione

(1R,6R)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione (PubChem CID 140813595) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (1R,6R)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione.

Molecular Properties

Compound Name(1R,6R)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione
PubChem CID140813595
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(1R,6R)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione
SMILESO=C1C[C@]23CCC=C[C@@]2(C1)C(=O)OC3
InChIInChI=1S/C11H12O3/c12-8-5-10-3-1-2-4-11(10,6-8)9(13)14-7-10/h2,4H,1,3,5-7H2/t10-,11+/m0/s1
InChIKeyVLSPVLQFGFBRTI-WDEREUQCSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3aS,6aR)-6,6a-dimethyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate
CID 134922313
methyl (3aS,6aR)-6a-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate
CID 134922314
methyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate
CID 134922402
(4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione
CID 134924933
methyl (3aS,6aS)-6a-ethenyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate
CID 134987763
(3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione
CID 139095225
(3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione
CID 139095226
8-Oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione
CID 14002667
(1R,6S)-8-oxatricyclo[4.3.3.01,6]dodeca-2,4-diene-7,11-dione
CID 140813591
(1S,6S)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione
CID 140813592
(1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,11-dione
CID 140813594
(1S,6R)-8-oxatricyclo[4.3.3.01,6]dodeca-2,4-diene-7,11-dione
CID 140813597

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione?
The IUPAC name of (1R,6R)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione (CID 140813595) is (1R,6R)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione.
What is the SMILES notation for (1R,6R)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione?
The canonical SMILES for (1R,6R)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione is O=C1C[C@]23CCC=C[C@@]2(C1)C(=O)OC3.
What is the InChIKey of (1R,6R)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione?
The InChIKey is VLSPVLQFGFBRTI-WDEREUQCSA-N. The full InChI is InChI=1S/C11H12O3/c12-8-5-10-3-1-2-4-11(10,6-8)9(13)14-7-10/h2,4H,1,3,5-7H2/t10-,11+/m0/s1.
What are the key properties of (1R,6R)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione?
(1R,6R)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione has a molecular weight of 192.21 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione is sourced from PubChem (CID 140813595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).