dimethyl 9-oxabicyclo[5.3.2]dodeca-1(10),7,11-triene-11,12-dicarboxylate

C15H18O5 — CID 13449908

IUPACdimethyl 9-oxabicyclo[5.3.2]dodeca-1(10),7,11-triene-11,12-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=COC=C1CCCCC2
InChIInChI=1S/C15H18O5/c1-18-14(16)12-10-6-4-3-5-7-11(9-20-8-10)13(12)15(17)19-2/h8-9H,3-7H2,1-2H3
InChIKeyBSXPNITWRBTKSR-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.39
Rot. Bonds2

About dimethyl 9-oxabicyclo[5.3.2]dodeca-1(10),7,11-triene-11,12-dicarboxylate

dimethyl 9-oxabicyclo[5.3.2]dodeca-1(10),7,11-triene-11,12-dicarboxylate (PubChem CID 13449908) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is dimethyl 9-oxabicyclo[5.3.2]dodeca-1(10),7,11-triene-11,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-oxabicyclo[5.3.2]dodeca-1(10),7,11-triene-11,12-dicarboxylate
PubChem CID13449908
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namedimethyl 9-oxabicyclo[5.3.2]dodeca-1(10),7,11-triene-11,12-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=COC=C1CCCCC2
InChIInChI=1S/C15H18O5/c1-18-14(16)12-10-6-4-3-5-7-11(9-20-8-10)13(12)15(17)19-2/h8-9H,3-7H2,1-2H3
InChIKeyBSXPNITWRBTKSR-UHFFFAOYSA-N
XLogP2.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 9-oxabicyclo[5.3.2]dodeca-1(10),7,11-triene-11,12-dicarboxylate?
The IUPAC name of dimethyl 9-oxabicyclo[5.3.2]dodeca-1(10),7,11-triene-11,12-dicarboxylate (CID 13449908) is dimethyl 9-oxabicyclo[5.3.2]dodeca-1(10),7,11-triene-11,12-dicarboxylate.
What is the SMILES notation for dimethyl 9-oxabicyclo[5.3.2]dodeca-1(10),7,11-triene-11,12-dicarboxylate?
The canonical SMILES for dimethyl 9-oxabicyclo[5.3.2]dodeca-1(10),7,11-triene-11,12-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2=COC=C1CCCCC2.
What is the InChIKey of dimethyl 9-oxabicyclo[5.3.2]dodeca-1(10),7,11-triene-11,12-dicarboxylate?
The InChIKey is BSXPNITWRBTKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-18-14(16)12-10-6-4-3-5-7-11(9-20-8-10)13(12)15(17)19-2/h8-9H,3-7H2,1-2H3.
What are the key properties of dimethyl 9-oxabicyclo[5.3.2]dodeca-1(10),7,11-triene-11,12-dicarboxylate?
dimethyl 9-oxabicyclo[5.3.2]dodeca-1(10),7,11-triene-11,12-dicarboxylate has a molecular weight of 278.30 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-oxabicyclo[5.3.2]dodeca-1(10),7,11-triene-11,12-dicarboxylate is sourced from PubChem (CID 13449908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).