1,7,12-trioxaspiro[5.6]dodec-9-ene-8,11-dione

C9H10O5 — CID 20695150

IUPAC1,7,12-trioxaspiro[5.6]dodec-9-ene-8,11-dione
SMILESO=C1C=CC(=O)OC2(CCCCO2)O1
InChIInChI=1S/C9H10O5/c10-7-3-4-8(11)14-9(13-7)5-1-2-6-12-9/h3-4H,1-2,5-6H2
InChIKeySRZSZHRXOANMCX-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.50
Rot. Bonds

About 1,7,12-trioxaspiro[5.6]dodec-9-ene-8,11-dione

1,7,12-trioxaspiro[5.6]dodec-9-ene-8,11-dione (PubChem CID 20695150) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 1,7,12-trioxaspiro[5.6]dodec-9-ene-8,11-dione.

Molecular Properties

Compound Name1,7,12-trioxaspiro[5.6]dodec-9-ene-8,11-dione
PubChem CID20695150
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name1,7,12-trioxaspiro[5.6]dodec-9-ene-8,11-dione
SMILESO=C1C=CC(=O)OC2(CCCCO2)O1
InChIInChI=1S/C9H10O5/c10-7-3-4-8(11)14-9(13-7)5-1-2-6-12-9/h3-4H,1-2,5-6H2
InChIKeySRZSZHRXOANMCX-UHFFFAOYSA-N
XLogP0.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,7,12-trioxaspiro[5.6]dodec-9-ene-8,11-dione?
The IUPAC name of 1,7,12-trioxaspiro[5.6]dodec-9-ene-8,11-dione (CID 20695150) is 1,7,12-trioxaspiro[5.6]dodec-9-ene-8,11-dione.
What is the SMILES notation for 1,7,12-trioxaspiro[5.6]dodec-9-ene-8,11-dione?
The canonical SMILES for 1,7,12-trioxaspiro[5.6]dodec-9-ene-8,11-dione is O=C1C=CC(=O)OC2(CCCCO2)O1.
What is the InChIKey of 1,7,12-trioxaspiro[5.6]dodec-9-ene-8,11-dione?
The InChIKey is SRZSZHRXOANMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c10-7-3-4-8(11)14-9(13-7)5-1-2-6-12-9/h3-4H,1-2,5-6H2.
What are the key properties of 1,7,12-trioxaspiro[5.6]dodec-9-ene-8,11-dione?
1,7,12-trioxaspiro[5.6]dodec-9-ene-8,11-dione has a molecular weight of 198.17 g/mol, XLogP of 0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,12-trioxaspiro[5.6]dodec-9-ene-8,11-dione is sourced from PubChem (CID 20695150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).