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

C8H9BrO4 — CID 137357661

IUPAC(1R,4S,5S)-3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
SMILESCO[C@H]1C[C@H]2O[C@@H]1C(Br)=C2C(=O)O
InChIInChI=1S/C8H9BrO4/c1-12-4-2-3-5(8(10)11)6(9)7(4)13-3/h3-4,7H,2H2,1H3,(H,10,11)/t3-,4+,7+/m1/s1
InChIKeyLSASEBMBZJPULB-FPGMHGEDSA-N
MW249.06 g/mol
LogP0.91
Rot. Bonds2

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

(1R,4S,5S)-3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid (PubChem CID 137357661) has the molecular formula C8H9BrO4 and a molecular weight of 249.06 g/mol. Its IUPAC name is (1R,4S,5S)-3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,5S)-3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
PubChem CID137357661
Molecular FormulaC8H9BrO4
Molecular Weight249.06 g/mol
Exact Mass247.97
IUPAC Name(1R,4S,5S)-3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
SMILESCO[C@H]1C[C@H]2O[C@@H]1C(Br)=C2C(=O)O
InChIInChI=1S/C8H9BrO4/c1-12-4-2-3-5(8(10)11)6(9)7(4)13-3/h3-4,7H,2H2,1H3,(H,10,11)/t3-,4+,7+/m1/s1
InChIKeyLSASEBMBZJPULB-FPGMHGEDSA-N
XLogP0.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.06
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The IUPAC name of (1R,4S,5S)-3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid (CID 137357661) is (1R,4S,5S)-3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (1R,4S,5S)-3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (1R,4S,5S)-3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid is CO[C@H]1C[C@H]2O[C@@H]1C(Br)=C2C(=O)O.
What is the InChIKey of (1R,4S,5S)-3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The InChIKey is LSASEBMBZJPULB-FPGMHGEDSA-N. The full InChI is InChI=1S/C8H9BrO4/c1-12-4-2-3-5(8(10)11)6(9)7(4)13-3/h3-4,7H,2H2,1H3,(H,10,11)/t3-,4+,7+/m1/s1.
What are the key properties of (1R,4S,5S)-3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
(1R,4S,5S)-3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid has a molecular weight of 249.06 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 137357661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).