5-methoxycarbonyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

C13H14O6 — CID 20686371

IUPAC5-methoxycarbonyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCOC(=O)C1C2OC(C1C(=O)O)C1C3C=CC(O3)C21
InChIInChI=1S/C13H14O6/c1-17-13(16)9-8(12(14)15)10-6-4-2-3-5(18-4)7(6)11(9)19-10/h2-11H,1H3,(H,14,15)
InChIKeyXFYQIKQXYBECBA-UHFFFAOYSA-N
MW266.25 g/mol
LogP-0.17
Rot. Bonds2

About 5-methoxycarbonyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

5-methoxycarbonyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 20686371) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 5-methoxycarbonyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID20686371
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name5-methoxycarbonyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCOC(=O)C1C2OC(C1C(=O)O)C1C3C=CC(O3)C21
InChIInChI=1S/C13H14O6/c1-17-13(16)9-8(12(14)15)10-6-4-2-3-5(18-4)7(6)11(9)19-10/h2-11H,1H3,(H,14,15)
InChIKeyXFYQIKQXYBECBA-UHFFFAOYSA-N
XLogP-0.17
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-methoxycarbonyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid with MolForge

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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
(3aS,6R,7R,7aR)-Menthyl 1,6,7,7a-tetrahydro-3,3-dimethyl-1-oxo-3a,6-epoxyisobenzofuran-7-carboxylate
CID 139055447
11-Oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
CID 20686270
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
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 5-methoxycarbonyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 20686371) is 5-methoxycarbonyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is COC(=O)C1C2OC(C1C(=O)O)C1C3C=CC(O3)C21.
What is the InChIKey of 5-methoxycarbonyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The InChIKey is XFYQIKQXYBECBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-17-13(16)9-8(12(14)15)10-6-4-2-3-5(18-4)7(6)11(9)19-10/h2-11H,1H3,(H,14,15).
What are the key properties of 5-methoxycarbonyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
5-methoxycarbonyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 20686371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).