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

C8H9BrO4 — CID 147269565

IUPACmethyl (1R,4S,5S)-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-/m0/s1
InChIKeyCQDVLGWMGVDHFS-XIVJJUGBSA-N
MW249.06 g/mol
LogP0.34
Rot. Bonds1

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

methyl (1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 147269565) has the molecular formula C8H9BrO4 and a molecular weight of 249.06 g/mol. Its IUPAC name is methyl (1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID147269565
Molecular FormulaC8H9BrO4
Molecular Weight249.06 g/mol
Exact Mass247.97
IUPAC Namemethyl (1R,4S,5S)-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-/m0/s1
InChIKeyCQDVLGWMGVDHFS-XIVJJUGBSA-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,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

(Rac)-dimethyl 5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 129884324
methyl (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate
CID 10849257
(1S,4S,6R)-3-bromo-6-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 137357649
(1R,4S,5S)-3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 137357661
Methyl 3-bromo-5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 142490037
methyl (1S,4S,6R)-3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 142490044
Methyl 3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 142490074
Methyl 3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 142490088
methyl (1S,4S,5S,6R)-3-bromo-5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 142490120
Methyl 3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 142490154
methyl (1S,4S,6R)-3-bromo-6-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 142490174
(1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 146627262

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 147269565) is methyl (1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,4S,5S)-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,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is CQDVLGWMGVDHFS-XIVJJUGBSA-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-/m0/s1.
What are the key properties of methyl (1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
methyl (1R,4S,5S)-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,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 147269565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).