(2S,3S,4S,5R)-6-bromo-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C6H9BrO7 — CID 141336053

IUPAC(2S,3S,4S,5R)-6-bromo-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)Br
InChIInChI=1S/C6H9BrO7/c7-5(12)3(10)1(8)2(9)4(11)6(13)14/h1-4,8-11H,(H,13,14)/t1-,2-,3+,4-/m0/s1
InChIKeySXJFNHVQSAMVDR-QDQPNEQZSA-N
MW273.04 g/mol
LogP-2.56
Rot. Bonds5

About (2S,3S,4S,5R)-6-bromo-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

(2S,3S,4S,5R)-6-bromo-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 141336053) has the molecular formula C6H9BrO7 and a molecular weight of 273.04 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-bromo-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-bromo-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
PubChem CID141336053
Molecular FormulaC6H9BrO7
Molecular Weight273.04 g/mol
Exact Mass271.95
IUPAC Name(2S,3S,4S,5R)-6-bromo-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)Br
InChIInChI=1S/C6H9BrO7/c7-5(12)3(10)1(8)2(9)4(11)6(13)14/h1-4,8-11H,(H,13,14)/t1-,2-,3+,4-/m0/s1
InChIKeySXJFNHVQSAMVDR-QDQPNEQZSA-N
XLogP-2.56
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.04
LogP ≤ 5-2.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857454
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857450
azane;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 90473080
CID 88745910
CID 88745910
CID 175721627
CID 175721627
alumane;copper;2,3,4,5-tetrahydroxyhexanedioic acid
CID 175292865
sodium;hydride;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;zirconium
CID 173362535
sodium;hydride;2,3,4,5-tetrahydroxyhexanedioic acid;zirconium
CID 173362537
sodium;hydride;hydron;2,3,4,5-tetrahydroxyhexanedioic acid
CID 175445177
azane;(2R,3S)-2,3-dihydroxybutanedioic acid
CID 175972290
alumane;2,3-dihydroxybutanedioic acid
CID 173001814
2,3-dihydroxybutanedioic acid;rhodium
CID 88806318

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-bromo-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The IUPAC name of (2S,3S,4S,5R)-6-bromo-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 141336053) is (2S,3S,4S,5R)-6-bromo-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-bromo-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-bromo-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)Br.
What is the InChIKey of (2S,3S,4S,5R)-6-bromo-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The InChIKey is SXJFNHVQSAMVDR-QDQPNEQZSA-N. The full InChI is InChI=1S/C6H9BrO7/c7-5(12)3(10)1(8)2(9)4(11)6(13)14/h1-4,8-11H,(H,13,14)/t1-,2-,3+,4-/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-bromo-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
(2S,3S,4S,5R)-6-bromo-2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 273.04 g/mol, XLogP of -2.56, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-bromo-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 141336053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).