methyl (1S,4R)-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate

C12H16O5 — CID 25229519

IUPACmethyl (1S,4R)-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2CC[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C12H16O5/c1-15-11(14)9-6-7-4-5-8(9)10(13)12(7,16-2)17-3/h6-8H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyGFCBYMRRDWWYDE-SFYZADRCSA-N
MW240.25 g/mol
LogP0.68
Rot. Bonds3

About methyl (1S,4R)-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate

methyl (1S,4R)-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate (PubChem CID 25229519) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl (1S,4R)-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R)-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
PubChem CID25229519
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl (1S,4R)-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2CC[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C12H16O5/c1-15-11(14)9-6-7-4-5-8(9)10(13)12(7,16-2)17-3/h6-8H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyGFCBYMRRDWWYDE-SFYZADRCSA-N
XLogP0.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl (1S,4R)-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1S,4R)-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate (CID 25229519) is methyl (1S,4R)-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,4R)-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1S,4R)-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate is COC(=O)C1=C[C@H]2CC[C@@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1S,4R)-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
The InChIKey is GFCBYMRRDWWYDE-SFYZADRCSA-N. The full InChI is InChI=1S/C12H16O5/c1-15-11(14)9-6-7-4-5-8(9)10(13)12(7,16-2)17-3/h6-8H,4-5H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of methyl (1S,4R)-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
methyl (1S,4R)-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R)-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25229519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).