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

C14H18O7 — CID 134925727

IUPACdimethyl (1R,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-1,2-dicarboxylate
SMILESCOC(=O)C1C[C@H]2C=C[C@]1(C(=O)OC)C(=O)C2(OC)OC
InChIInChI=1S/C14H18O7/c1-18-10(15)9-7-8-5-6-13(9,12(17)19-2)11(16)14(8,20-3)21-4/h5-6,8-9H,7H2,1-4H3/t8-,9?,13-/m1/s1
InChIKeyGIGWBUBPDHPWQD-KEJGKJRFSA-N
MW298.29 g/mol
LogP0.08
Rot. Bonds4

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

dimethyl (1R,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-1,2-dicarboxylate (PubChem CID 134925727) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is dimethyl (1R,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-1,2-dicarboxylate
PubChem CID134925727
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Namedimethyl (1R,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-1,2-dicarboxylate
SMILESCOC(=O)C1C[C@H]2C=C[C@]1(C(=O)OC)C(=O)C2(OC)OC
InChIInChI=1S/C14H18O7/c1-18-10(15)9-7-8-5-6-13(9,12(17)19-2)11(16)14(8,20-3)21-4/h5-6,8-9H,7H2,1-4H3/t8-,9?,13-/m1/s1
InChIKeyGIGWBUBPDHPWQD-KEJGKJRFSA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-1,2-dicarboxylate (CID 134925727) is dimethyl (1R,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-1,2-dicarboxylate is COC(=O)C1C[C@H]2C=C[C@]1(C(=O)OC)C(=O)C2(OC)OC.
What is the InChIKey of dimethyl (1R,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-1,2-dicarboxylate?
The InChIKey is GIGWBUBPDHPWQD-KEJGKJRFSA-N. The full InChI is InChI=1S/C14H18O7/c1-18-10(15)9-7-8-5-6-13(9,12(17)19-2)11(16)14(8,20-3)21-4/h5-6,8-9H,7H2,1-4H3/t8-,9?,13-/m1/s1.
What are the key properties of dimethyl (1R,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-1,2-dicarboxylate?
dimethyl (1R,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-1,2-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 (1R,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-1,2-dicarboxylate is sourced from PubChem (CID 134925727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).