methyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate

C10H11BrO3 — CID 15313020

IUPACmethyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate
SMILESCOC(=O)[C@@]1(Br)[C@H]2C=C[C@H](O2)C12CC2
InChIInChI=1S/C10H11BrO3/c1-13-8(12)10(11)7-3-2-6(14-7)9(10)4-5-9/h2-3,6-7H,4-5H2,1H3/t6-,7+,10-/m0/s1
InChIKeyLEHRYWRYRPSPSQ-PJKMHFRUSA-N
MW259.10 g/mol
LogP1.41
Rot. Bonds1

About methyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate

methyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate (PubChem CID 15313020) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is methyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate
PubChem CID15313020
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Namemethyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate
SMILESCOC(=O)[C@@]1(Br)[C@H]2C=C[C@H](O2)C12CC2
InChIInChI=1S/C10H11BrO3/c1-13-8(12)10(11)7-3-2-6(14-7)9(10)4-5-9/h2-3,6-7H,4-5H2,1H3/t6-,7+,10-/m0/s1
InChIKeyLEHRYWRYRPSPSQ-PJKMHFRUSA-N
XLogP1.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
dimethyl (1S,2S,3S,4S,5S,6R)-2,3,5,6-tetrabromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 98048307
methyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 90383829
dimethyl (1R,2S,3S,4S)-2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102487799
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
methyl (1R,2S,8S)-11-oxatricyclo[6.2.1.02,7]undeca-6,9-diene-2-carboxylate
CID 10726957
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401
dimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate
CID 142768836
methyl 2-methylthiirane-2-carboxylate
CID 13498200
methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14863863
methyl 2,3-dimethyloxolane-3-carboxylate
CID 130674269
methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate
CID 101203476

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate?
The IUPAC name of methyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate (CID 15313020) is methyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate?
The canonical SMILES for methyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate is COC(=O)[C@@]1(Br)[C@H]2C=C[C@H](O2)C12CC2.
What is the InChIKey of methyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate?
The InChIKey is LEHRYWRYRPSPSQ-PJKMHFRUSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-13-8(12)10(11)7-3-2-6(14-7)9(10)4-5-9/h2-3,6-7H,4-5H2,1H3/t6-,7+,10-/m0/s1.
What are the key properties of methyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate?
methyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate has a molecular weight of 259.10 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 15313020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).