methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate

C9H9BrO4 — CID 51012995

IUPACmethyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2OC(=O)[C@@H]1C=C2Br
InChIInChI=1S/C9H9BrO4/c1-13-8(11)5-3-7-6(10)2-4(5)9(12)14-7/h2,4-5,7H,3H2,1H3/t4-,5+,7-/m1/s1
InChIKeySPKCWPMBBRNBNO-JCGDXUMPSA-N
MW261.07 g/mol
LogP1.00
Rot. Bonds1

About methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate

methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate (PubChem CID 51012995) has the molecular formula C9H9BrO4 and a molecular weight of 261.07 g/mol. Its IUPAC name is methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
PubChem CID51012995
Molecular FormulaC9H9BrO4
Molecular Weight261.07 g/mol
Exact Mass259.97
IUPAC Namemethyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2OC(=O)[C@@H]1C=C2Br
InChIInChI=1S/C9H9BrO4/c1-13-8(11)5-3-7-6(10)2-4(5)9(12)14-7/h2,4-5,7H,3H2,1H3/t4-,5+,7-/m1/s1
InChIKeySPKCWPMBBRNBNO-JCGDXUMPSA-N
XLogP1.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate with MolForge

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Related Compounds

tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl (1S,4S,5R)-8-iodo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
CID 11232067
methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate
CID 163554708
methyl (1S,4R)-5,6-dimethoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134935734
methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 56605003
(1S,4S,8S)-8-acetyl-6-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 15505094
(1S,4S,8R)-8-acetyl-6-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 101058610
methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate
CID 102111765
(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 11023073
methyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15213686
methyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate
CID 23260127

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate?
The IUPAC name of methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate (CID 51012995) is methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate.
What is the SMILES notation for methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate?
The canonical SMILES for methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate is COC(=O)[C@H]1C[C@H]2OC(=O)[C@@H]1C=C2Br.
What is the InChIKey of methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate?
The InChIKey is SPKCWPMBBRNBNO-JCGDXUMPSA-N. The full InChI is InChI=1S/C9H9BrO4/c1-13-8(11)5-3-7-6(10)2-4(5)9(12)14-7/h2,4-5,7H,3H2,1H3/t4-,5+,7-/m1/s1.
What are the key properties of methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate?
methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate has a molecular weight of 261.07 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate is sourced from PubChem (CID 51012995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).