(4S,5S)-6-chloro-4,5-dihydroxyhexan-3-one

C6H11ClO3 — CID 130664474

IUPAC(4S,5S)-6-chloro-4,5-dihydroxyhexan-3-one
SMILESCCC(=O)[C@@H](O)[C@H](O)CCl
InChIInChI=1S/C6H11ClO3/c1-2-4(8)6(10)5(9)3-7/h5-6,9-10H,2-3H2,1H3/t5-,6-/m1/s1
InChIKeyLYLMEHZIHJLISS-PHDIDXHHSA-N
MW166.60 g/mol
LogP-0.07
Rot. Bonds4

About (4S,5S)-6-chloro-4,5-dihydroxyhexan-3-one

(4S,5S)-6-chloro-4,5-dihydroxyhexan-3-one (PubChem CID 130664474) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is (4S,5S)-6-chloro-4,5-dihydroxyhexan-3-one.

Molecular Properties

Compound Name(4S,5S)-6-chloro-4,5-dihydroxyhexan-3-one
PubChem CID130664474
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Name(4S,5S)-6-chloro-4,5-dihydroxyhexan-3-one
SMILESCCC(=O)[C@@H](O)[C@H](O)CCl
InChIInChI=1S/C6H11ClO3/c1-2-4(8)6(10)5(9)3-7/h5-6,9-10H,2-3H2,1H3/t5-,6-/m1/s1
InChIKeyLYLMEHZIHJLISS-PHDIDXHHSA-N
XLogP-0.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 5-0.07
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

4,5-dihydroxy-6-phosphanyloxyhexan-3-one
CID 89354367
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CID 24857982
4-hydroxyheptane-3,5-dione;uranium
CID 59435078
(3R,4R)-1,3,4-trihydroxyhexan-2-one
CID 101111963
(4R,5S)-5-hydroxy-4-methylheptan-3-one
CID 10986363
1-chloro-1-iodobutan-2-one
CID 89107344
2-[(1R)-2-chloro-1-hydroxyethyl]pentanoic acid
CID 18610885
2-hydroxy-3-oxopentanoic acid
CID 71338185
4-hydroxy-5,5-dimethylhexan-3-one
CID 12692178
carbonic acid;2-hydroxypentan-3-one
CID 174710122
(E)-4,7-dihydroxydec-5-ene-3,8-dione
CID 139635405
methyl 2,4-dihydroxy-3-methyl-5-oxoheptanoate
CID 88863835

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-6-chloro-4,5-dihydroxyhexan-3-one?
The IUPAC name of (4S,5S)-6-chloro-4,5-dihydroxyhexan-3-one (CID 130664474) is (4S,5S)-6-chloro-4,5-dihydroxyhexan-3-one.
What is the SMILES notation for (4S,5S)-6-chloro-4,5-dihydroxyhexan-3-one?
The canonical SMILES for (4S,5S)-6-chloro-4,5-dihydroxyhexan-3-one is CCC(=O)[C@@H](O)[C@H](O)CCl.
What is the InChIKey of (4S,5S)-6-chloro-4,5-dihydroxyhexan-3-one?
The InChIKey is LYLMEHZIHJLISS-PHDIDXHHSA-N. The full InChI is InChI=1S/C6H11ClO3/c1-2-4(8)6(10)5(9)3-7/h5-6,9-10H,2-3H2,1H3/t5-,6-/m1/s1.
What are the key properties of (4S,5S)-6-chloro-4,5-dihydroxyhexan-3-one?
(4S,5S)-6-chloro-4,5-dihydroxyhexan-3-one has a molecular weight of 166.60 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-6-chloro-4,5-dihydroxyhexan-3-one is sourced from PubChem (CID 130664474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).