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

C14H18O7 — CID 14313806

IUPACdimethyl (1S,4S,5S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=O)C(OC)(OC)[C@H]1C[C@@H]2C(=O)OC
InChIInChI=1S/C14H18O7/c1-18-12(16)8-6-10-9(13(17)19-2)5-7(8)11(15)14(10,20-3)21-4/h5,7-8,10H,6H2,1-4H3/t7-,8-,10-/m0/s1
InChIKeyDURSYYLRXWRGAQ-NRPADANISA-N
MW298.29 g/mol
LogP0.08
Rot. Bonds4

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

dimethyl (1S,4S,5S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate (PubChem CID 14313806) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is dimethyl (1S,4S,5S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4S,5S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate
PubChem CID14313806
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Namedimethyl (1S,4S,5S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=O)C(OC)(OC)[C@H]1C[C@@H]2C(=O)OC
InChIInChI=1S/C14H18O7/c1-18-12(16)8-6-10-9(13(17)19-2)5-7(8)11(15)14(10,20-3)21-4/h5,7-8,10H,6H2,1-4H3/t7-,8-,10-/m0/s1
InChIKeyDURSYYLRXWRGAQ-NRPADANISA-N
XLogP0.08
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4S,5S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate?
The IUPAC name of dimethyl (1S,4S,5S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate (CID 14313806) is dimethyl (1S,4S,5S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4S,5S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate?
The canonical SMILES for dimethyl (1S,4S,5S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate is COC(=O)C1=C[C@@H]2C(=O)C(OC)(OC)[C@H]1C[C@@H]2C(=O)OC.
What is the InChIKey of dimethyl (1S,4S,5S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate?
The InChIKey is DURSYYLRXWRGAQ-NRPADANISA-N. The full InChI is InChI=1S/C14H18O7/c1-18-12(16)8-6-10-9(13(17)19-2)5-7(8)11(15)14(10,20-3)21-4/h5,7-8,10H,6H2,1-4H3/t7-,8-,10-/m0/s1.
What are the key properties of dimethyl (1S,4S,5S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate?
dimethyl (1S,4S,5S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate has a molecular weight of 298.29 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4S,5S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate is sourced from PubChem (CID 14313806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).