spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,3'-oxolane]-2',5'-dione

C13H12O5 — CID 20789710

IUPACspiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,3'-oxolane]-2',5'-dione
SMILESO=C1CC2(CC3OC2C2C4C=CC(O4)C32)C(=O)O1
InChIInChI=1S/C13H12O5/c14-8-4-13(12(15)18-8)3-7-9-5-1-2-6(16-5)10(9)11(13)17-7/h1-2,5-7,9-11H,3-4H2
InChIKeyOSQHYYPLGZOCBB-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.19
Rot. Bonds

About spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,3'-oxolane]-2',5'-dione

spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,3'-oxolane]-2',5'-dione (PubChem CID 20789710) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,3'-oxolane]-2',5'-dione.

Molecular Properties

Compound Namespiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,3'-oxolane]-2',5'-dione
PubChem CID20789710
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Namespiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,3'-oxolane]-2',5'-dione
SMILESO=C1CC2(CC3OC2C2C4C=CC(O4)C32)C(=O)O1
InChIInChI=1S/C13H12O5/c14-8-4-13(12(15)18-8)3-7-9-5-1-2-6(16-5)10(9)11(13)17-7/h1-2,5-7,9-11H,3-4H2
InChIKeyOSQHYYPLGZOCBB-UHFFFAOYSA-N
XLogP0.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(Trifluoromethyl)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118231086
4-Fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118231092
(1S,5S,8R,9S,10R,11S,15R,16R)-3,13,17,18-tetraoxahexacyclo[7.6.1.11,10.15,8.05,16.011,15]octadec-6-ene-12,14-dione
CID 168350093
11,12-Dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686278
3-Hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686279
2-Hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686280
11,14,15-Trioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 20686293
11,12-Dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
CID 20686295
4-Methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686327
Tert-butyl 4-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686328
Tert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686356
5-[(2-Methylpropan-2-yl)oxycarbonyl]-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686357

Frequently Asked Questions

What is the IUPAC name of spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,3'-oxolane]-2',5'-dione?
The IUPAC name of spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,3'-oxolane]-2',5'-dione (CID 20789710) is spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,3'-oxolane]-2',5'-dione.
What is the SMILES notation for spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,3'-oxolane]-2',5'-dione?
The canonical SMILES for spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,3'-oxolane]-2',5'-dione is O=C1CC2(CC3OC2C2C4C=CC(O4)C32)C(=O)O1.
What is the InChIKey of spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,3'-oxolane]-2',5'-dione?
The InChIKey is OSQHYYPLGZOCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c14-8-4-13(12(15)18-8)3-7-9-5-1-2-6(16-5)10(9)11(13)17-7/h1-2,5-7,9-11H,3-4H2.
What are the key properties of spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,3'-oxolane]-2',5'-dione?
spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,3'-oxolane]-2',5'-dione has a molecular weight of 248.23 g/mol, XLogP of 0.19, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,3'-oxolane]-2',5'-dione is sourced from PubChem (CID 20789710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).