11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid

C13H14O5 — CID 20686270

IUPAC11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
SMILESO=C(O)C1C2CC(C1C(=O)O)C1C3C=CC(O3)C21
InChIInChI=1S/C13H14O5/c14-12(15)10-4-3-5(11(10)13(16)17)9-7-2-1-6(18-7)8(4)9/h1-2,4-11H,3H2,(H,14,15)(H,16,17)
InChIKeySDVFCMSIUWKULK-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.61
Rot. Bonds2

About 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid

11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid (PubChem CID 20686270) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid.

Molecular Properties

Compound Name11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
PubChem CID20686270
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
SMILESO=C(O)C1C2CC(C1C(=O)O)C1C3C=CC(O3)C21
InChIInChI=1S/C13H14O5/c14-12(15)10-4-3-5(11(10)13(16)17)9-7-2-1-6(18-7)8(4)9/h1-2,4-11H,3H2,(H,14,15)(H,16,17)
InChIKeySDVFCMSIUWKULK-UHFFFAOYSA-N
XLogP0.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118231092
11,15-Dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 20686268
11-Oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686272
3-Hydroxypropyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686273
2-Hydroxyethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686274
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
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
4-Methyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686335
Tert-butyl 4-methyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686336
5-[(2-Methylpropan-2-yl)oxycarbonyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686354

Frequently Asked Questions

What is the IUPAC name of 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid?
The IUPAC name of 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid (CID 20686270) is 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid.
What is the SMILES notation for 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid?
The canonical SMILES for 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid is O=C(O)C1C2CC(C1C(=O)O)C1C3C=CC(O3)C21.
What is the InChIKey of 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid?
The InChIKey is SDVFCMSIUWKULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c14-12(15)10-4-3-5(11(10)13(16)17)9-7-2-1-6(18-7)8(4)9/h1-2,4-11H,3H2,(H,14,15)(H,16,17).
What are the key properties of 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid?
11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid is sourced from PubChem (CID 20686270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).