dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate

C15H20O8 — CID 134925027

IUPACdimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate
SMILESCOC(=O)C1=C[C@]2(OC)C(=O)C(OC)(OC)[C@H]1CC2C(=O)OC
InChIInChI=1S/C15H20O8/c1-19-11(16)8-7-14(21-3)10(12(17)20-2)6-9(8)15(22-4,23-5)13(14)18/h7,9-10H,6H2,1-5H3/t9-,10?,14+/m0/s1
InChIKeyLDTIAMLAUBRYJL-UGJFRGMJSA-N
MW328.32 g/mol
LogP-0.15
Rot. Bonds5

About dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate

dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate (PubChem CID 134925027) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate
PubChem CID134925027
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Namedimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate
SMILESCOC(=O)C1=C[C@]2(OC)C(=O)C(OC)(OC)[C@H]1CC2C(=O)OC
InChIInChI=1S/C15H20O8/c1-19-11(16)8-7-14(21-3)10(12(17)20-2)6-9(8)15(22-4,23-5)13(14)18/h7,9-10H,6H2,1-5H3/t9-,10?,14+/m0/s1
InChIKeyLDTIAMLAUBRYJL-UGJFRGMJSA-N
XLogP-0.15
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (1S,2S,6S,7R)-4-formyl-10,10-dimethoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 11278246
4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate
CID 12079324
methyl (1S,2S,6S,7R)-4-acetyl-10,10-dimethoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 12079325
methyl (1S,2S,6S,7R)-10,10-dimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 12079326
methyl (1S,2S,6S,7R)-10,10-dimethoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 15425724
(1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione
CID 102168232
methyl (1S,2S,6S,7R)-4-formyl-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 134980136
methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 134980306
methyl (1S,2S,6S,7R)-4-acetyl-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 134980512
4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate
CID 134980720
dimethyl (6S)-6,12-dihydroxy-1,4,6,12-tetramethyl-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate
CID 177853883
diethyl (1R,2R,3S,4R,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 10498309

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate?
The IUPAC name of dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate (CID 134925027) is dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate?
The canonical SMILES for dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate is COC(=O)C1=C[C@]2(OC)C(=O)C(OC)(OC)[C@H]1CC2C(=O)OC.
What is the InChIKey of dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate?
The InChIKey is LDTIAMLAUBRYJL-UGJFRGMJSA-N. The full InChI is InChI=1S/C15H20O8/c1-19-11(16)8-7-14(21-3)10(12(17)20-2)6-9(8)15(22-4,23-5)13(14)18/h7,9-10H,6H2,1-5H3/t9-,10?,14+/m0/s1.
What are the key properties of dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate?
dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate has a molecular weight of 328.32 g/mol, XLogP of -0.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate is sourced from PubChem (CID 134925027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).