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

C14H16O7 — CID 101401932

IUPACdimethyl (1S,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H16O7/c1-18-12(16)9-7-5-6-8(10(9)13(17)19-2)14(20-3,21-4)11(7)15/h5-8H,1-4H3/t7-,8-/m0/s1
InChIKeyUICHRSATRQKXJA-YUMQZZPRSA-N
MW296.28 g/mol
LogP0.00
Rot. Bonds4

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

dimethyl (1S,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate (PubChem CID 101401932) has the molecular formula C14H16O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is dimethyl (1S,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
PubChem CID101401932
Molecular FormulaC14H16O7
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Namedimethyl (1S,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H16O7/c1-18-12(16)9-7-5-6-8(10(9)13(17)19-2)14(20-3,21-4)11(7)15/h5-8H,1-4H3/t7-,8-/m0/s1
InChIKeyUICHRSATRQKXJA-YUMQZZPRSA-N
XLogP0.00
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.00
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate (CID 101401932) is dimethyl (1S,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@@H]1C(=O)C2(OC)OC.
What is the InChIKey of dimethyl (1S,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The InChIKey is UICHRSATRQKXJA-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H16O7/c1-18-12(16)9-7-5-6-8(10(9)13(17)19-2)14(20-3,21-4)11(7)15/h5-8H,1-4H3/t7-,8-/m0/s1.
What are the key properties of dimethyl (1S,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
dimethyl (1S,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate has a molecular weight of 296.28 g/mol, XLogP of 0.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 101401932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).