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

C7H7BrO4 — CID 146627262

IUPAC(1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(Br)[C@H]2O[C@@H]1C[C@@H]2O
InChIInChI=1S/C7H7BrO4/c8-5-4(7(10)11)3-1-2(9)6(5)12-3/h2-3,6,9H,1H2,(H,10,11)/t2-,3+,6-/m0/s1
InChIKeyJTDGICQEJJRUNO-VPGXFDHMSA-N
MW235.03 g/mol
LogP0.25
Rot. Bonds1

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

(1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid (PubChem CID 146627262) has the molecular formula C7H7BrO4 and a molecular weight of 235.03 g/mol. Its IUPAC name is (1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
PubChem CID146627262
Molecular FormulaC7H7BrO4
Molecular Weight235.03 g/mol
Exact Mass233.95
IUPAC Name(1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(Br)[C@H]2O[C@@H]1C[C@@H]2O
InChIInChI=1S/C7H7BrO4/c8-5-4(7(10)11)3-1-2(9)6(5)12-3/h2-3,6,9H,1H2,(H,10,11)/t2-,3+,6-/m0/s1
InChIKeyJTDGICQEJJRUNO-VPGXFDHMSA-N
XLogP0.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.03
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The IUPAC name of (1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid (CID 146627262) is (1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid is O=C(O)C1=C(Br)[C@H]2O[C@@H]1C[C@@H]2O.
What is the InChIKey of (1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The InChIKey is JTDGICQEJJRUNO-VPGXFDHMSA-N. The full InChI is InChI=1S/C7H7BrO4/c8-5-4(7(10)11)3-1-2(9)6(5)12-3/h2-3,6,9H,1H2,(H,10,11)/t2-,3+,6-/m0/s1.
What are the key properties of (1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
(1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid has a molecular weight of 235.03 g/mol, XLogP of 0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 146627262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).