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

C20H16O5 — CID 13448875

IUPACdimethyl 1-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3)OC1c1ccccc12
InChIInChI=1S/C20H16O5/c1-23-18(21)15-16(19(22)24-2)20(12-8-4-3-5-9-12)14-11-7-6-10-13(14)17(15)25-20/h3-11,17H,1-2H3
InChIKeyQEKMJHFJGLHFKE-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.66
Rot. Bonds3

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

dimethyl 1-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (PubChem CID 13448875) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is dimethyl 1-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
PubChem CID13448875
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Namedimethyl 1-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3)OC1c1ccccc12
InChIInChI=1S/C20H16O5/c1-23-18(21)15-16(19(22)24-2)20(12-8-4-3-5-9-12)14-11-7-6-10-13(14)17(15)25-20/h3-11,17H,1-2H3
InChIKeyQEKMJHFJGLHFKE-UHFFFAOYSA-N
XLogP2.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The IUPAC name of dimethyl 1-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (CID 13448875) is dimethyl 1-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl 1-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The canonical SMILES for dimethyl 1-phenyl-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(c3ccccc3)OC1c1ccccc12.
What is the InChIKey of dimethyl 1-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The InChIKey is QEKMJHFJGLHFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5/c1-23-18(21)15-16(19(22)24-2)20(12-8-4-3-5-9-12)14-11-7-6-10-13(14)17(15)25-20/h3-11,17H,1-2H3.
What are the key properties of dimethyl 1-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
dimethyl 1-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate has a molecular weight of 336.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is sourced from PubChem (CID 13448875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).