methyl (1S,4R)-8,8-dimethoxy-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate

C12H14O5 — CID 25229517

IUPACmethyl (1S,4R)-8,8-dimethoxy-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2C=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C12H14O5/c1-15-11(14)9-6-7-4-5-8(9)10(13)12(7,16-2)17-3/h4-8H,1-3H3/t7-,8+/m1/s1
InChIKeyAGUXEHUZJATIEU-SFYZADRCSA-N
MW238.24 g/mol
LogP0.46
Rot. Bonds3

About methyl (1S,4R)-8,8-dimethoxy-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate

methyl (1S,4R)-8,8-dimethoxy-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate (PubChem CID 25229517) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl (1S,4R)-8,8-dimethoxy-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R)-8,8-dimethoxy-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate
PubChem CID25229517
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl (1S,4R)-8,8-dimethoxy-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2C=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C12H14O5/c1-15-11(14)9-6-7-4-5-8(9)10(13)12(7,16-2)17-3/h4-8H,1-3H3/t7-,8+/m1/s1
InChIKeyAGUXEHUZJATIEU-SFYZADRCSA-N
XLogP0.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,4R)-8,8-dimethoxy-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R)-8,8-dimethoxy-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The IUPAC name of methyl (1S,4R)-8,8-dimethoxy-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate (CID 25229517) is methyl (1S,4R)-8,8-dimethoxy-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate.
What is the SMILES notation for methyl (1S,4R)-8,8-dimethoxy-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The canonical SMILES for methyl (1S,4R)-8,8-dimethoxy-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate is COC(=O)C1=C[C@H]2C=C[C@@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1S,4R)-8,8-dimethoxy-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The InChIKey is AGUXEHUZJATIEU-SFYZADRCSA-N. The full InChI is InChI=1S/C12H14O5/c1-15-11(14)9-6-7-4-5-8(9)10(13)12(7,16-2)17-3/h4-8H,1-3H3/t7-,8+/m1/s1.
What are the key properties of methyl (1S,4R)-8,8-dimethoxy-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
methyl (1S,4R)-8,8-dimethoxy-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R)-8,8-dimethoxy-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate is sourced from PubChem (CID 25229517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).