(1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C8H8Br2O5 — CID 98061036

IUPAC(1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2O[C@@H]([C@@H](Br)[C@H]2Br)[C@@H]1C(=O)O
InChIInChI=1S/C8H8Br2O5/c9-3-4(10)6-2(8(13)14)1(7(11)12)5(3)15-6/h1-6H,(H,11,12)(H,13,14)/t1-,2+,3+,4-,5-,6-/m1/s1
InChIKeyYAUAFDGEUWEBOP-XJTPDSDZSA-N
MW343.96 g/mol
LogP0.70
Rot. Bonds2

About (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

(1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 98061036) has the molecular formula C8H8Br2O5 and a molecular weight of 343.96 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID98061036
Molecular FormulaC8H8Br2O5
Molecular Weight343.96 g/mol
Exact Mass341.87
IUPAC Name(1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2O[C@@H]([C@@H](Br)[C@H]2Br)[C@@H]1C(=O)O
InChIInChI=1S/C8H8Br2O5/c9-3-4(10)6-2(8(13)14)1(7(11)12)5(3)15-6/h1-6H,(H,11,12)(H,13,14)/t1-,2+,3+,4-,5-,6-/m1/s1
InChIKeyYAUAFDGEUWEBOP-XJTPDSDZSA-N
XLogP0.70
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.96
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4R,5S,6R)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 98061037
(1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid
CID 27817569
(1R,2S,3R,6R,7R,9S)-2-bromo-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98102783
dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 98524027
5-hydroxy-6-methoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 20605460
(1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 124871709
(1R,2R,3S,4R,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 124769571
(2S,3S,4R,5S)-oxolane-2,3,4,5-tetracarboxylic acid
CID 98108676
oxolane-2,3,4,5-tetracarboxylic acid;tetrahydrochloride
CID 66750488
2,4-dimethyloxetane-3-carboxylic acid
CID 168766151
2-oxabicyclo[2.2.2]octane-5,6,7,8-tetracarboxylic acid
CID 90219212
(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 118987233

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 98061036) is (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is O=C(O)[C@@H]1[C@H]2O[C@@H]([C@@H](Br)[C@H]2Br)[C@@H]1C(=O)O.
What is the InChIKey of (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is YAUAFDGEUWEBOP-XJTPDSDZSA-N. The full InChI is InChI=1S/C8H8Br2O5/c9-3-4(10)6-2(8(13)14)1(7(11)12)5(3)15-6/h1-6H,(H,11,12)(H,13,14)/t1-,2+,3+,4-,5-,6-/m1/s1.
What are the key properties of (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
(1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 343.96 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 98061036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).