dimethyl (1S,4R)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate

C15H18O7 — CID 11645251

IUPACdimethyl (1S,4R)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2C(C)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C15H18O7/c1-7-6-8-9(13(17)19-2)10(14(18)20-3)11(7)15(21-4,22-5)12(8)16/h6,8,11H,1-5H3/t8-,11+/m0/s1
InChIKeyCMQMKWRTCNWQFK-GZMMTYOYSA-N
MW310.30 g/mol
LogP0.39
Rot. Bonds4

About dimethyl (1S,4R)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate

dimethyl (1S,4R)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate (PubChem CID 11645251) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is dimethyl (1S,4R)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4R)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
PubChem CID11645251
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Namedimethyl (1S,4R)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2C(C)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C15H18O7/c1-7-6-8-9(13(17)19-2)10(14(18)20-3)11(7)15(21-4,22-5)12(8)16/h6,8,11H,1-5H3/t8-,11+/m0/s1
InChIKeyCMQMKWRTCNWQFK-GZMMTYOYSA-N
XLogP0.39
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (1S,4R)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate 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 dimethyl (1S,4R)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,4R)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate (CID 11645251) is dimethyl (1S,4R)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4R)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,4R)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]2C(C)=C[C@@H]1C(=O)C2(OC)OC.
What is the InChIKey of dimethyl (1S,4R)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The InChIKey is CMQMKWRTCNWQFK-GZMMTYOYSA-N. The full InChI is InChI=1S/C15H18O7/c1-7-6-8-9(13(17)19-2)10(14(18)20-3)11(7)15(21-4,22-5)12(8)16/h6,8,11H,1-5H3/t8-,11+/m0/s1.
What are the key properties of dimethyl (1S,4R)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
dimethyl (1S,4R)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate has a molecular weight of 310.30 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4R)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 11645251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).