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

C8H9BrO4 — CID 147269564

IUPACmethyl (1R,4S,5R)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Br)[C@H]2O[C@@H]1C[C@H]2O
InChIInChI=1S/C8H9BrO4/c1-12-8(11)5-4-2-3(10)7(13-4)6(5)9/h3-4,7,10H,2H2,1H3/t3-,4-,7+/m1/s1
InChIKeyCQDVLGWMGVDHFS-FXFZYULNSA-N
MW249.06 g/mol
LogP0.34
Rot. Bonds1

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

methyl (1R,4S,5R)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 147269564) has the molecular formula C8H9BrO4 and a molecular weight of 249.06 g/mol. Its IUPAC name is methyl (1R,4S,5R)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5R)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID147269564
Molecular FormulaC8H9BrO4
Molecular Weight249.06 g/mol
Exact Mass247.97
IUPAC Namemethyl (1R,4S,5R)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Br)[C@H]2O[C@@H]1C[C@H]2O
InChIInChI=1S/C8H9BrO4/c1-12-8(11)5-4-2-3(10)7(13-4)6(5)9/h3-4,7,10H,2H2,1H3/t3-,4-,7+/m1/s1
InChIKeyCQDVLGWMGVDHFS-FXFZYULNSA-N
XLogP0.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.06
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,4S,5R)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

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CID 142490037
CID 142490037
CID 142490044
CID 142490044
CID 142490074
CID 142490074
CID 142490088
CID 142490088
CID 142490120
CID 142490120
CID 142490154
CID 142490154
CID 142490174
CID 142490174
CID 146627262
CID 146627262

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5R)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,4S,5R)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 147269564) is methyl (1R,4S,5R)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,4S,5R)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,4S,5R)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is COC(=O)C1=C(Br)[C@H]2O[C@@H]1C[C@H]2O.
What is the InChIKey of methyl (1R,4S,5R)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is CQDVLGWMGVDHFS-FXFZYULNSA-N. The full InChI is InChI=1S/C8H9BrO4/c1-12-8(11)5-4-2-3(10)7(13-4)6(5)9/h3-4,7,10H,2H2,1H3/t3-,4-,7+/m1/s1.
What are the key properties of methyl (1R,4S,5R)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
methyl (1R,4S,5R)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 249.06 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5R)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 147269564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).