dimethyl 1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate

C16H16O5 — CID 13448877

IUPACdimethyl 1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C)OC1c1cc(C)ccc12
InChIInChI=1S/C16H16O5/c1-8-5-6-10-9(7-8)13-11(14(17)19-3)12(15(18)20-4)16(10,2)21-13/h5-7,13H,1-4H3
InChIKeyHAVNYXVMJPOPDU-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.94
Rot. Bonds2

About dimethyl 1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate

dimethyl 1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate (PubChem CID 13448877) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is dimethyl 1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate
PubChem CID13448877
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Namedimethyl 1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C)OC1c1cc(C)ccc12
InChIInChI=1S/C16H16O5/c1-8-5-6-10-9(7-8)13-11(14(17)19-3)12(15(18)20-4)16(10,2)21-13/h5-7,13H,1-4H3
InChIKeyHAVNYXVMJPOPDU-UHFFFAOYSA-N
XLogP1.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate?
The IUPAC name of dimethyl 1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate (CID 13448877) is dimethyl 1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl 1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate?
The canonical SMILES for dimethyl 1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C)OC1c1cc(C)ccc12.
What is the InChIKey of dimethyl 1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate?
The InChIKey is HAVNYXVMJPOPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-8-5-6-10-9(7-8)13-11(14(17)19-3)12(15(18)20-4)16(10,2)21-13/h5-7,13H,1-4H3.
What are the key properties of dimethyl 1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate?
dimethyl 1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate has a molecular weight of 288.30 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate is sourced from PubChem (CID 13448877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).