methyl 9-oxo-3,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylate

C11H12O5 — CID 162415665

IUPACmethyl 9-oxo-3,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylate
SMILESCOC(=O)C12C=CC(OC1=O)C1CCOC12
InChIInChI=1S/C11H12O5/c1-14-9(12)11-4-2-7(16-10(11)13)6-3-5-15-8(6)11/h2,4,6-8H,3,5H2,1H3
InChIKeyDBHPYBZGYFLDHJ-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.05
Rot. Bonds1

About methyl 9-oxo-3,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylate

methyl 9-oxo-3,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylate (PubChem CID 162415665) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is methyl 9-oxo-3,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 9-oxo-3,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylate
PubChem CID162415665
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Namemethyl 9-oxo-3,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylate
SMILESCOC(=O)C12C=CC(OC1=O)C1CCOC12
InChIInChI=1S/C11H12O5/c1-14-9(12)11-4-2-7(16-10(11)13)6-3-5-15-8(6)11/h2,4,6-8H,3,5H2,1H3
InChIKeyDBHPYBZGYFLDHJ-UHFFFAOYSA-N
XLogP0.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.05
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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Frequently Asked Questions

What is the IUPAC name of methyl 9-oxo-3,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylate?
The IUPAC name of methyl 9-oxo-3,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylate (CID 162415665) is methyl 9-oxo-3,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylate.
What is the SMILES notation for methyl 9-oxo-3,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylate?
The canonical SMILES for methyl 9-oxo-3,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylate is COC(=O)C12C=CC(OC1=O)C1CCOC12.
What is the InChIKey of methyl 9-oxo-3,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylate?
The InChIKey is DBHPYBZGYFLDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-14-9(12)11-4-2-7(16-10(11)13)6-3-5-15-8(6)11/h2,4,6-8H,3,5H2,1H3.
What are the key properties of methyl 9-oxo-3,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylate?
methyl 9-oxo-3,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylate has a molecular weight of 224.21 g/mol, XLogP of 0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-oxo-3,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylate is sourced from PubChem (CID 162415665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).