dimethyl 11-oxatricyclo[4.4.1.01,6]undec-3-ene-3,4-dicarboxylate

C14H18O5 — CID 117069886

IUPACdimethyl 11-oxatricyclo[4.4.1.01,6]undec-3-ene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC23CCCCC2(C1)O3
InChIInChI=1S/C14H18O5/c1-17-11(15)9-7-13-5-3-4-6-14(13,19-13)8-10(9)12(16)18-2/h3-8H2,1-2H3
InChIKeyYVQPOKGCOWALER-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.50
Rot. Bonds2

About dimethyl 11-oxatricyclo[4.4.1.01,6]undec-3-ene-3,4-dicarboxylate

dimethyl 11-oxatricyclo[4.4.1.01,6]undec-3-ene-3,4-dicarboxylate (PubChem CID 117069886) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is dimethyl 11-oxatricyclo[4.4.1.01,6]undec-3-ene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 11-oxatricyclo[4.4.1.01,6]undec-3-ene-3,4-dicarboxylate
PubChem CID117069886
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namedimethyl 11-oxatricyclo[4.4.1.01,6]undec-3-ene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC23CCCCC2(C1)O3
InChIInChI=1S/C14H18O5/c1-17-11(15)9-7-13-5-3-4-6-14(13,19-13)8-10(9)12(16)18-2/h3-8H2,1-2H3
InChIKeyYVQPOKGCOWALER-UHFFFAOYSA-N
XLogP1.50
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze dimethyl 11-oxatricyclo[4.4.1.01,6]undec-3-ene-3,4-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-chloro-1-oxaspiro[2.5]octane-2-carboxylate
CID 103354902
methyl 8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 54688327
dimethyl 4,4-dichloro-5-methylcyclohexene-1,2-dicarboxylate
CID 134356786
methyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79298854
methyl 8-alumanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 154548849
methyl 3-methylspiro[4.4]non-3-ene-4-carboxylate
CID 68724882
methyl 2-amino-3,3-dimethylcyclopentene-1-carboxylate
CID 90258796
dimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 129045730
dimethyl 2,3-dihydroxycyclohexa-1,3-diene-1,4-dicarboxylate
CID 54679371
methyl 6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 14089449
dimethyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate
CID 151611758
methyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate
CID 165444419

Frequently Asked Questions

What is the IUPAC name of dimethyl 11-oxatricyclo[4.4.1.01,6]undec-3-ene-3,4-dicarboxylate?
The IUPAC name of dimethyl 11-oxatricyclo[4.4.1.01,6]undec-3-ene-3,4-dicarboxylate (CID 117069886) is dimethyl 11-oxatricyclo[4.4.1.01,6]undec-3-ene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 11-oxatricyclo[4.4.1.01,6]undec-3-ene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 11-oxatricyclo[4.4.1.01,6]undec-3-ene-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)CC23CCCCC2(C1)O3.
What is the InChIKey of dimethyl 11-oxatricyclo[4.4.1.01,6]undec-3-ene-3,4-dicarboxylate?
The InChIKey is YVQPOKGCOWALER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-17-11(15)9-7-13-5-3-4-6-14(13,19-13)8-10(9)12(16)18-2/h3-8H2,1-2H3.
What are the key properties of dimethyl 11-oxatricyclo[4.4.1.01,6]undec-3-ene-3,4-dicarboxylate?
dimethyl 11-oxatricyclo[4.4.1.01,6]undec-3-ene-3,4-dicarboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 11-oxatricyclo[4.4.1.01,6]undec-3-ene-3,4-dicarboxylate is sourced from PubChem (CID 117069886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).