methyl (1R,2R,4S)-5-bromo-8,8-dimethoxy-2,6-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

C14H19BrO5 — CID 101196026

IUPACmethyl (1R,2R,4S)-5-bromo-8,8-dimethoxy-2,6-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@@H]2C(Br)=C(C)[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H19BrO5/c1-7-9-11(16)14(19-4,20-5)8(10(7)15)6-13(9,2)12(17)18-3/h8-9H,6H2,1-5H3/t8-,9-,13-/m1/s1
InChIKeyUXQFMEWARCYJHG-JRKPZEMJSA-N
MW347.21 g/mol
LogP2.04
Rot. Bonds3

About methyl (1R,2R,4S)-5-bromo-8,8-dimethoxy-2,6-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1R,2R,4S)-5-bromo-8,8-dimethoxy-2,6-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 101196026) has the molecular formula C14H19BrO5 and a molecular weight of 347.21 g/mol. Its IUPAC name is methyl (1R,2R,4S)-5-bromo-8,8-dimethoxy-2,6-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S)-5-bromo-8,8-dimethoxy-2,6-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID101196026
Molecular FormulaC14H19BrO5
Molecular Weight347.21 g/mol
Exact Mass346.04
IUPAC Namemethyl (1R,2R,4S)-5-bromo-8,8-dimethoxy-2,6-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@@H]2C(Br)=C(C)[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H19BrO5/c1-7-9-11(16)14(19-4,20-5)8(10(7)15)6-13(9,2)12(17)18-3/h8-9H,6H2,1-5H3/t8-,9-,13-/m1/s1
InChIKeyUXQFMEWARCYJHG-JRKPZEMJSA-N
XLogP2.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.04
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 (1R,2R,4S)-5-bromo-8,8-dimethoxy-2,6-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2R,4S)-5-bromo-8,8-dimethoxy-2,6-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 101196026) is methyl (1R,2R,4S)-5-bromo-8,8-dimethoxy-2,6-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S)-5-bromo-8,8-dimethoxy-2,6-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2R,4S)-5-bromo-8,8-dimethoxy-2,6-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@]1(C)C[C@@H]2C(Br)=C(C)[C@@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1R,2R,4S)-5-bromo-8,8-dimethoxy-2,6-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is UXQFMEWARCYJHG-JRKPZEMJSA-N. The full InChI is InChI=1S/C14H19BrO5/c1-7-9-11(16)14(19-4,20-5)8(10(7)15)6-13(9,2)12(17)18-3/h8-9H,6H2,1-5H3/t8-,9-,13-/m1/s1.
What are the key properties of methyl (1R,2R,4S)-5-bromo-8,8-dimethoxy-2,6-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1R,2R,4S)-5-bromo-8,8-dimethoxy-2,6-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 347.21 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S)-5-bromo-8,8-dimethoxy-2,6-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 101196026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).