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

C13H17BrO5 — CID 15830508

IUPACmethyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C(Br)=C[C@@]1(C)C(=O)C2(OC)OC
InChIInChI=1S/C13H17BrO5/c1-12-6-9(14)7(5-8(12)10(15)17-2)13(18-3,19-4)11(12)16/h6-8H,5H2,1-4H3/t7-,8+,12+/m0/s1
InChIKeyLYVJLAMJPLRXOX-JOAULVNJSA-N
MW333.18 g/mol
LogP1.65
Rot. Bonds3

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

methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 15830508) has the molecular formula C13H17BrO5 and a molecular weight of 333.18 g/mol. Its IUPAC name is methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID15830508
Molecular FormulaC13H17BrO5
Molecular Weight333.18 g/mol
Exact Mass332.03
IUPAC Namemethyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C(Br)=C[C@@]1(C)C(=O)C2(OC)OC
InChIInChI=1S/C13H17BrO5/c1-12-6-9(14)7(5-8(12)10(15)17-2)13(18-3,19-4)11(12)16/h6-8H,5H2,1-4H3/t7-,8+,12+/m0/s1
InChIKeyLYVJLAMJPLRXOX-JOAULVNJSA-N
XLogP1.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 51.65
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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Related Compounds

Methyl 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
CID 74407324
methyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134923875
dimethyl (1R,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-1,2-dicarboxylate
CID 134925727
methyl (1S,4S)-6-bromo-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134925728
methyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 102278924
methyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 102278925
methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10925631
Dimethyl 8-acetyloxy-1,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 12720746
methyl (1S,2S,4S)-8,8-dimethoxy-2,6-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 15830503
methyl (1R,2S,4S)-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 15830505
methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101196012
methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-1,2-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101196020

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 15830508) is methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@H]1C[C@H]2C(Br)=C[C@@]1(C)C(=O)C2(OC)OC.
What is the InChIKey of methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is LYVJLAMJPLRXOX-JOAULVNJSA-N. The full InChI is InChI=1S/C13H17BrO5/c1-12-6-9(14)7(5-8(12)10(15)17-2)13(18-3,19-4)11(12)16/h6-8H,5H2,1-4H3/t7-,8+,12+/m0/s1.
What are the key properties of methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 333.18 g/mol, XLogP of 1.65, 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-bromo-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 15830508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).