(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl bromide

C6H11BrO5 — CID 118225431

IUPAC(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl bromide
SMILESO=C(Br)[C@H](O)[C@@H](O)C[C@H](O)CO
InChIInChI=1S/C6H11BrO5/c7-6(12)5(11)4(10)1-3(9)2-8/h3-5,8-11H,1-2H2/t3-,4-,5+/m0/s1
InChIKeyXLDKODOFFVDABQ-VAYJURFESA-N
MW243.05 g/mol
LogP-1.63
Rot. Bonds5

About (2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl bromide

(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl bromide (PubChem CID 118225431) has the molecular formula C6H11BrO5 and a molecular weight of 243.05 g/mol. Its IUPAC name is (2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl bromide.

Molecular Properties

Compound Name(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl bromide
PubChem CID118225431
Molecular FormulaC6H11BrO5
Molecular Weight243.05 g/mol
Exact Mass241.98
IUPAC Name(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl bromide
SMILESO=C(Br)[C@H](O)[C@@H](O)C[C@H](O)CO
InChIInChI=1S/C6H11BrO5/c7-6(12)5(11)4(10)1-3(9)2-8/h3-5,8-11H,1-2H2/t3-,4-,5+/m0/s1
InChIKeyXLDKODOFFVDABQ-VAYJURFESA-N
XLogP-1.63
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.05
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,5R)-hexane-1,2,3,5,6-pentol
CID 6451627
(2R,3S,5R)-2,3,5,6-tetrahydroxyhexanal
CID 87629798
boric acid;(2R,3R)-2,3-dihydroxybutanedioic acid;propane-1,2,3-triol
CID 172857542
(3S,5R)-3,5,6-trihydroxyhexan-2-one
CID 141478041
methyl 3-methyl-2-[[(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl]amino]pentanoate
CID 166969402
(3R,4R,5S,6R,8S)-3-deuterio-4,5,6,8,9-pentahydroxy-2-oxononanoic acid
CID 140898583
(4S)-2-amino-4,5-dihydroxypentanoic acid
CID 58205958
3,5,6-trihydroxyhexanoate
CID 22623307
6-methoxyhexane-1,2,4,5-tetrol
CID 123365774
(4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid
CID 131853402
phosphoric acid;2,4,5-trihydroxypentanoic acid
CID 175386641
(2R,3S,5R)-2-aminooxy-3,5,6-trihydroxyhexanal
CID 87767587

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl bromide?
The IUPAC name of (2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl bromide (CID 118225431) is (2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl bromide.
What is the SMILES notation for (2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl bromide?
The canonical SMILES for (2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl bromide is O=C(Br)[C@H](O)[C@@H](O)C[C@H](O)CO.
What is the InChIKey of (2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl bromide?
The InChIKey is XLDKODOFFVDABQ-VAYJURFESA-N. The full InChI is InChI=1S/C6H11BrO5/c7-6(12)5(11)4(10)1-3(9)2-8/h3-5,8-11H,1-2H2/t3-,4-,5+/m0/s1.
What are the key properties of (2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl bromide?
(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl bromide has a molecular weight of 243.05 g/mol, XLogP of -1.63, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl bromide is sourced from PubChem (CID 118225431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).