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

C11H12O4 — CID 10987479

IUPACdimethyl (1S,4R)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H12O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-7H,5H2,1-2H3/t6-,7+
InChIKeyWFKWXJMEUOLYOS-KNVOCYPGSA-N
MW208.21 g/mol
LogP0.83
Rot. Bonds2

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

dimethyl (1S,4R)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 10987479) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is dimethyl (1S,4R)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4R)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID10987479
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namedimethyl (1S,4R)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H12O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-7H,5H2,1-2H3/t6-,7+
InChIKeyWFKWXJMEUOLYOS-KNVOCYPGSA-N
XLogP0.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,4R)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 10987479) is dimethyl (1S,4R)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4R)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,4R)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of dimethyl (1S,4R)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is WFKWXJMEUOLYOS-KNVOCYPGSA-N. The full InChI is InChI=1S/C11H12O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-7H,5H2,1-2H3/t6-,7+.
What are the key properties of dimethyl (1S,4R)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl (1S,4R)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 208.21 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4R)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 10987479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).