dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C12H14O5 — CID 11128338

IUPACdimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(C)C=C[C@@]1(C)O2
InChIInChI=1S/C12H14O5/c1-11-5-6-12(2,17-11)8(10(14)16-4)7(11)9(13)15-3/h5-6H,1-4H3/t11-,12+
InChIKeyJENDBCSEEIESBF-TXEJJXNPSA-N
MW238.24 g/mol
LogP0.75
Rot. Bonds2

About dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 11128338) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID11128338
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namedimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(C)C=C[C@@]1(C)O2
InChIInChI=1S/C12H14O5/c1-11-5-6-12(2,17-11)8(10(14)16-4)7(11)9(13)15-3/h5-6H,1-4H3/t11-,12+
InChIKeyJENDBCSEEIESBF-TXEJJXNPSA-N
XLogP0.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 11128338) is dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@]2(C)C=C[C@@]1(C)O2.
What is the InChIKey of dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is JENDBCSEEIESBF-TXEJJXNPSA-N. The full InChI is InChI=1S/C12H14O5/c1-11-5-6-12(2,17-11)8(10(14)16-4)7(11)9(13)15-3/h5-6H,1-4H3/t11-,12+.
What are the key properties of dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 238.24 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 11128338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).