dimethyl 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

C21H18O5 — CID 12618144

IUPACdimethyl 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(Cc3ccccc3)OC1c1ccccc12
InChIInChI=1S/C21H18O5/c1-24-19(22)16-17(20(23)25-2)21(12-13-8-4-3-5-9-13)15-11-7-6-10-14(15)18(16)26-21/h3-11,18H,12H2,1-2H3
InChIKeyASCOMPJAIHCFEN-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.85
Rot. Bonds4

About dimethyl 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

dimethyl 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (PubChem CID 12618144) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is dimethyl 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
PubChem CID12618144
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Namedimethyl 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(Cc3ccccc3)OC1c1ccccc12
InChIInChI=1S/C21H18O5/c1-24-19(22)16-17(20(23)25-2)21(12-13-8-4-3-5-9-13)15-11-7-6-10-14(15)18(16)26-21/h3-11,18H,12H2,1-2H3
InChIKeyASCOMPJAIHCFEN-UHFFFAOYSA-N
XLogP2.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (CID 12618144) is dimethyl 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(Cc3ccccc3)OC1c1ccccc12.
What is the InChIKey of dimethyl 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The InChIKey is ASCOMPJAIHCFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-24-19(22)16-17(20(23)25-2)21(12-13-8-4-3-5-9-13)15-11-7-6-10-14(15)18(16)26-21/h3-11,18H,12H2,1-2H3.
What are the key properties of dimethyl 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
dimethyl 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is sourced from PubChem (CID 12618144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).