| CAS Number | 4462-97-9 |
| Catalog Number | AG0071I7(AGN-PC-009I5B) |
| Chemical Name | (1s,5s)-3-oxabicyclo[3.1.1]heptane-2,4-dione |
| IUPAC Name | 3-oxabicyclo[3.1.1]heptane-2,4-dione |
| InChI | InChI=1S/C6H6O3/c7-5-3-1-4(2-3)6(8)9-5/h3-4H,1-2H2 |
| InChI Key | FUOFSQHOEZYEDA-UHFFFAOYSA-N |
| MDL Number | MFCD09867308 |
| Molecular Formula | C6H6O3 |
| Molecular Weight | 126.1100 |
| SMILES | O=C1[C@H]2C[C@H](C2)C(=O)O1 |
| Synonyms | 3-oxabicyclo[3.1.1]heptane-2,4-dione,
4462-97-9,
SCHEMBL11853951,
CTK1D8553,
DTXSID30466418,
MFCD09867308,
AKOS024436896,
ZINC101046481,
AS-36445,
3-oxabicyclo[3.1.1]heptanes-2,4-dione.,
CID11457692,
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| Complexity | 157 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 126.032g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 126.111g/mol |
| Monoisotopic Mass | 126.032g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 43.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.1 |
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Certificate of Analysis
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