dimethyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

C10H14O5 — CID 593239

IUPACdimethyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C2CCC(O2)C1C(=O)OC
InChIInChI=1S/C10H14O5/c1-13-9(11)7-5-3-4-6(15-5)8(7)10(12)14-2/h5-8H,3-4H2,1-2H3
InChIKeyHGUPYDNRFPCLSC-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.13
Rot. Bonds2

About dimethyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

dimethyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 593239) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is dimethyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID593239
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namedimethyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C2CCC(O2)C1C(=O)OC
InChIInChI=1S/C10H14O5/c1-13-9(11)7-5-3-4-6(15-5)8(7)10(12)14-2/h5-8H,3-4H2,1-2H3
InChIKeyHGUPYDNRFPCLSC-UHFFFAOYSA-N
XLogP0.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dimethyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 593239) is dimethyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dimethyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)C1C2CCC(O2)C1C(=O)OC.
What is the InChIKey of dimethyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is HGUPYDNRFPCLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-13-9(11)7-5-3-4-6(15-5)8(7)10(12)14-2/h5-8H,3-4H2,1-2H3.
What are the key properties of dimethyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
dimethyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 214.22 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 593239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).