methyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

C13H17FO5 — CID 102278925

IUPACmethyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H]2C(F)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C13H17FO5/c1-12(11(16)17-2)6-8-9(14)5-7(12)10(15)13(8,18-3)19-4/h5,7-8H,6H2,1-4H3/t7-,8+,12+/m1/s1
InChIKeyROBAXCLSJLZFKP-LWINAJNOSA-N
MW272.27 g/mol
LogP1.23
Rot. Bonds3

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

methyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 102278925) has the molecular formula C13H17FO5 and a molecular weight of 272.27 g/mol. Its IUPAC name is methyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID102278925
Molecular FormulaC13H17FO5
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Namemethyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H]2C(F)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C13H17FO5/c1-12(11(16)17-2)6-8-9(14)5-7(12)10(15)13(8,18-3)19-4/h5,7-8H,6H2,1-4H3/t7-,8+,12+/m1/s1
InChIKeyROBAXCLSJLZFKP-LWINAJNOSA-N
XLogP1.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.23
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,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 102278925) is methyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@@]1(C)C[C@H]2C(F)=C[C@@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is ROBAXCLSJLZFKP-LWINAJNOSA-N. The full InChI is InChI=1S/C13H17FO5/c1-12(11(16)17-2)6-8-9(14)5-7(12)10(15)13(8,18-3)19-4/h5,7-8H,6H2,1-4H3/t7-,8+,12+/m1/s1.
What are the key properties of methyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 272.27 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 102278925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).