dimethyl 13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate

C16H20O5 — CID 13449906

IUPACdimethyl 13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2OC1C1=C2CCCCCC1
InChIInChI=1S/C16H20O5/c1-19-15(17)11-12(16(18)20-2)14-10-8-6-4-3-5-7-9(10)13(11)21-14/h13-14H,3-8H2,1-2H3
InChIKeyVAEXKDZZVQDQPV-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.06
Rot. Bonds2

About dimethyl 13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate

dimethyl 13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate (PubChem CID 13449906) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is dimethyl 13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl 13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate
PubChem CID13449906
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namedimethyl 13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2OC1C1=C2CCCCCC1
InChIInChI=1S/C16H20O5/c1-19-15(17)11-12(16(18)20-2)14-10-8-6-4-3-5-7-9(10)13(11)21-14/h13-14H,3-8H2,1-2H3
InChIKeyVAEXKDZZVQDQPV-UHFFFAOYSA-N
XLogP2.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate?
The IUPAC name of dimethyl 13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate (CID 13449906) is dimethyl 13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate.
What is the SMILES notation for dimethyl 13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate?
The canonical SMILES for dimethyl 13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2OC1C1=C2CCCCCC1.
What is the InChIKey of dimethyl 13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate?
The InChIKey is VAEXKDZZVQDQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-19-15(17)11-12(16(18)20-2)14-10-8-6-4-3-5-7-9(10)13(11)21-14/h13-14H,3-8H2,1-2H3.
What are the key properties of dimethyl 13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate?
dimethyl 13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate has a molecular weight of 292.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate is sourced from PubChem (CID 13449906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).