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

C14H16O5 — CID 20686369

IUPAC5-methoxycarbonyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCOC(=O)C1C2CC(C1C(=O)O)C1C3C=CC(O3)C21
InChIInChI=1S/C14H16O5/c1-18-14(17)12-6-4-5(11(12)13(15)16)9-7-2-3-8(19-7)10(6)9/h2-3,5-12H,4H2,1H3,(H,15,16)
InChIKeyKFMAWLQVLGDVMH-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.70
Rot. Bonds2

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

5-methoxycarbonyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 20686369) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-methoxycarbonyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID20686369
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name5-methoxycarbonyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCOC(=O)C1C2CC(C1C(=O)O)C1C3C=CC(O3)C21
InChIInChI=1S/C14H16O5/c1-18-14(17)12-6-4-5(11(12)13(15)16)9-7-2-3-8(19-7)10(6)9/h2-3,5-12H,4H2,1H3,(H,15,16)
InChIKeyKFMAWLQVLGDVMH-UHFFFAOYSA-N
XLogP0.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-4,5-dicarboxylic acid
CID 20686270
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 5-methoxycarbonyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 20686369) is 5-methoxycarbonyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is COC(=O)C1C2CC(C1C(=O)O)C1C3C=CC(O3)C21.
What is the InChIKey of 5-methoxycarbonyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The InChIKey is KFMAWLQVLGDVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-18-14(17)12-6-4-5(11(12)13(15)16)9-7-2-3-8(19-7)10(6)9/h2-3,5-12H,4H2,1H3,(H,15,16).
What are the key properties of 5-methoxycarbonyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
5-methoxycarbonyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 20686369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).