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

C14H12O5 — CID 13031915

IUPACdimethyl 1-deuterio-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILES[2H]C12OC(C(C(=O)OC)=C1C(=O)OC)c1ccccc12
InChIInChI=1S/C14H12O5/c1-17-13(15)9-10(14(16)18-2)12-8-6-4-3-5-7(8)11(9)19-12/h3-6,11-12H,1-2H3/i11D
InChIKeyBWEXDIVGQDMXKP-WORMITQPSA-N
MW261.25 g/mol
LogP1.46
Rot. Bonds2

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

dimethyl 1-deuterio-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (PubChem CID 13031915) has the molecular formula C14H12O5 and a molecular weight of 261.25 g/mol. Its IUPAC name is dimethyl 1-deuterio-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-deuterio-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
PubChem CID13031915
Molecular FormulaC14H12O5
Molecular Weight261.25 g/mol
Exact Mass261.07
IUPAC Namedimethyl 1-deuterio-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILES[2H]C12OC(C(C(=O)OC)=C1C(=O)OC)c1ccccc12
InChIInChI=1S/C14H12O5/c1-17-13(15)9-10(14(16)18-2)12-8-6-4-3-5-7(8)11(9)19-12/h3-6,11-12H,1-2H3/i11D
InChIKeyBWEXDIVGQDMXKP-WORMITQPSA-N
XLogP1.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-deuterio-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The IUPAC name of dimethyl 1-deuterio-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (CID 13031915) is dimethyl 1-deuterio-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl 1-deuterio-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The canonical SMILES for dimethyl 1-deuterio-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is [2H]C12OC(C(C(=O)OC)=C1C(=O)OC)c1ccccc12.
What is the InChIKey of dimethyl 1-deuterio-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The InChIKey is BWEXDIVGQDMXKP-WORMITQPSA-N. The full InChI is InChI=1S/C14H12O5/c1-17-13(15)9-10(14(16)18-2)12-8-6-4-3-5-7(8)11(9)19-12/h3-6,11-12H,1-2H3/i11D.
What are the key properties of dimethyl 1-deuterio-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
dimethyl 1-deuterio-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate has a molecular weight of 261.25 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-deuterio-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is sourced from PubChem (CID 13031915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).