dimethyl (3S,4R)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate

C14H18O5 — CID 10491969

IUPACdimethyl (3S,4R)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1C=C2CCCCC(=C[C@H]1C(=O)OC)O2
InChIInChI=1S/C14H18O5/c1-17-13(15)11-7-9-5-3-4-6-10(19-9)8-12(11)14(16)18-2/h7-8,11-12H,3-6H2,1-2H3/t11-,12+
InChIKeyWGFBJLGZAZDURK-TXEJJXNPSA-N
MW266.29 g/mol
LogP1.94
Rot. Bonds2

About dimethyl (3S,4R)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate

dimethyl (3S,4R)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate (PubChem CID 10491969) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is dimethyl (3S,4R)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4R)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate
PubChem CID10491969
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namedimethyl (3S,4R)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1C=C2CCCCC(=C[C@H]1C(=O)OC)O2
InChIInChI=1S/C14H18O5/c1-17-13(15)11-7-9-5-3-4-6-10(19-9)8-12(11)14(16)18-2/h7-8,11-12H,3-6H2,1-2H3/t11-,12+
InChIKeyWGFBJLGZAZDURK-TXEJJXNPSA-N
XLogP1.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
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 (3S,4R)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate?
The IUPAC name of dimethyl (3S,4R)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate (CID 10491969) is dimethyl (3S,4R)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4R)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate?
The canonical SMILES for dimethyl (3S,4R)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate is COC(=O)[C@H]1C=C2CCCCC(=C[C@H]1C(=O)OC)O2.
What is the InChIKey of dimethyl (3S,4R)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate?
The InChIKey is WGFBJLGZAZDURK-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H18O5/c1-17-13(15)11-7-9-5-3-4-6-10(19-9)8-12(11)14(16)18-2/h7-8,11-12H,3-6H2,1-2H3/t11-,12+.
What are the key properties of dimethyl (3S,4R)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate?
dimethyl (3S,4R)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate has a molecular weight of 266.29 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 (3S,4R)-11-oxabicyclo[4.4.1]undeca-1,5-diene-3,4-dicarboxylate is sourced from PubChem (CID 10491969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).