(1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

C9H9BrO4 — CID 98042923

IUPAC(1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@H]3[C@@H](OC(=O)[C@@H]31)[C@H]2Br
InChIInChI=1S/C9H9BrO4/c10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6/h2-7H,1H2,(H,11,12)/t2-,3-,4-,5+,6+,7-/m1/s1
InChIKeyYAUZWMLHLWHCLG-NYLBLOMBSA-N
MW261.07 g/mol
LogP0.64
Rot. Bonds1

About (1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

(1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (PubChem CID 98042923) has the molecular formula C9H9BrO4 and a molecular weight of 261.07 g/mol. Its IUPAC name is (1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
PubChem CID98042923
Molecular FormulaC9H9BrO4
Molecular Weight261.07 g/mol
Exact Mass259.97
IUPAC Name(1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@H]3[C@@H](OC(=O)[C@@H]31)[C@H]2Br
InChIInChI=1S/C9H9BrO4/c10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6/h2-7H,1H2,(H,11,12)/t2-,3-,4-,5+,6+,7-/m1/s1
InChIKeyYAUZWMLHLWHCLG-NYLBLOMBSA-N
XLogP0.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The IUPAC name of (1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (CID 98042923) is (1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The canonical SMILES for (1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is O=C(O)[C@@H]1[C@H]2C[C@H]3[C@@H](OC(=O)[C@@H]31)[C@H]2Br.
What is the InChIKey of (1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The InChIKey is YAUZWMLHLWHCLG-NYLBLOMBSA-N. The full InChI is InChI=1S/C9H9BrO4/c10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6/h2-7H,1H2,(H,11,12)/t2-,3-,4-,5+,6+,7-/m1/s1.
What are the key properties of (1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
(1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid has a molecular weight of 261.07 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is sourced from PubChem (CID 98042923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).