dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate

C12H18O5 — CID 66591945

IUPACdimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate
SMILESCOC(=O)C1CCC2OC1CCC2C(=O)OC
InChIInChI=1S/C12H18O5/c1-15-11(13)7-3-5-10-8(12(14)16-2)4-6-9(7)17-10/h7-10H,3-6H2,1-2H3
InChIKeyFYDMVQYCQZPYTE-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.91
Rot. Bonds2

About dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate

dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate (PubChem CID 66591945) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate
PubChem CID66591945
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namedimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate
SMILESCOC(=O)C1CCC2OC1CCC2C(=O)OC
InChIInChI=1S/C12H18O5/c1-15-11(13)7-3-5-10-8(12(14)16-2)4-6-9(7)17-10/h7-10H,3-6H2,1-2H3
InChIKeyFYDMVQYCQZPYTE-UHFFFAOYSA-N
XLogP0.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate?
The IUPAC name of dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate (CID 66591945) is dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate?
The canonical SMILES for dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate is COC(=O)C1CCC2OC1CCC2C(=O)OC.
What is the InChIKey of dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate?
The InChIKey is FYDMVQYCQZPYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-15-11(13)7-3-5-10-8(12(14)16-2)4-6-9(7)17-10/h7-10H,3-6H2,1-2H3.
What are the key properties of dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate?
dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate is sourced from PubChem (CID 66591945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).