dimethyl 1-ethyl-8-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

C17H18O5 — CID 13221836

IUPACdimethyl 1-ethyl-8-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCCC12OC(C)(C(C(=O)OC)=C1C(=O)OC)c1ccccc12
InChIInChI=1S/C17H18O5/c1-5-17-11-9-7-6-8-10(11)16(2,22-17)12(14(18)20-3)13(17)15(19)21-4/h6-9H,5H2,1-4H3
InChIKeyOIIYDJQQGKTGNY-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.19
Rot. Bonds3

About dimethyl 1-ethyl-8-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

dimethyl 1-ethyl-8-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (PubChem CID 13221836) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is dimethyl 1-ethyl-8-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-ethyl-8-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
PubChem CID13221836
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Namedimethyl 1-ethyl-8-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCCC12OC(C)(C(C(=O)OC)=C1C(=O)OC)c1ccccc12
InChIInChI=1S/C17H18O5/c1-5-17-11-9-7-6-8-10(11)16(2,22-17)12(14(18)20-3)13(17)15(19)21-4/h6-9H,5H2,1-4H3
InChIKeyOIIYDJQQGKTGNY-UHFFFAOYSA-N
XLogP2.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-ethyl-8-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The IUPAC name of dimethyl 1-ethyl-8-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (CID 13221836) is dimethyl 1-ethyl-8-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl 1-ethyl-8-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The canonical SMILES for dimethyl 1-ethyl-8-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is CCC12OC(C)(C(C(=O)OC)=C1C(=O)OC)c1ccccc12.
What is the InChIKey of dimethyl 1-ethyl-8-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The InChIKey is OIIYDJQQGKTGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-5-17-11-9-7-6-8-10(11)16(2,22-17)12(14(18)20-3)13(17)15(19)21-4/h6-9H,5H2,1-4H3.
What are the key properties of dimethyl 1-ethyl-8-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
dimethyl 1-ethyl-8-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-ethyl-8-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is sourced from PubChem (CID 13221836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).