(4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid

C7H7BrO5 — CID 10422251

IUPAC(4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(Br)C(=O)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C7H7BrO5/c8-4-2(7(12)13)1-3(9)5(10)6(4)11/h3,5,9-10H,1H2,(H,12,13)/t3-,5+/m1/s1
InChIKeySZFVEAGZDIZWAT-WUJLRWPWSA-N
MW251.03 g/mol
LogP-0.59
Rot. Bonds1

About (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid

(4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid (PubChem CID 10422251) has the molecular formula C7H7BrO5 and a molecular weight of 251.03 g/mol. Its IUPAC name is (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid
PubChem CID10422251
Molecular FormulaC7H7BrO5
Molecular Weight251.03 g/mol
Exact Mass249.95
IUPAC Name(4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(Br)C(=O)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C7H7BrO5/c8-4-2(7(12)13)1-3(9)5(10)6(4)11/h3,5,9-10H,1H2,(H,12,13)/t3-,5+/m1/s1
InChIKeySZFVEAGZDIZWAT-WUJLRWPWSA-N
XLogP-0.59
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.03
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid?
The IUPAC name of (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid (CID 10422251) is (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid.
What is the SMILES notation for (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid?
The canonical SMILES for (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid is O=C(O)C1=C(Br)C(=O)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid?
The InChIKey is SZFVEAGZDIZWAT-WUJLRWPWSA-N. The full InChI is InChI=1S/C7H7BrO5/c8-4-2(7(12)13)1-3(9)5(10)6(4)11/h3,5,9-10H,1H2,(H,12,13)/t3-,5+/m1/s1.
What are the key properties of (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid?
(4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid has a molecular weight of 251.03 g/mol, XLogP of -0.59, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid is sourced from PubChem (CID 10422251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).