(2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol

C12H22Cl6O4 — CID 139115848

IUPAC(2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol
SMILESC[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](O)CO.C[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](O)CO
InChIInChI=1S/2C6H11Cl3O2/c2*1-3(7)5(8)6(9)4(11)2-10/h2*3-6,10-11H,2H2,1H3/t2*3-,4+,5+,6-/m11/s1
InChIKeyPODLQDLZGZHXFL-PIIYHDNRSA-N
MW443.02 g/mol
LogP2.36
Rot. Bonds8

About (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol

(2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol (PubChem CID 139115848) has the molecular formula C12H22Cl6O4 and a molecular weight of 443.02 g/mol. Its IUPAC name is (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol
PubChem CID139115848
Molecular FormulaC12H22Cl6O4
Molecular Weight443.02 g/mol
Exact Mass439.96
IUPAC Name(2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol
SMILESC[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](O)CO.C[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](O)CO
InChIInChI=1S/2C6H11Cl3O2/c2*1-3(7)5(8)6(9)4(11)2-10/h2*3-6,10-11H,2H2,1H3/t2*3-,4+,5+,6-/m11/s1
InChIKeyPODLQDLZGZHXFL-PIIYHDNRSA-N
XLogP2.36
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.02
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-butane-1,2,3-triol
CID 6398419
chloroform;propane-1,2-diol
CID 159626759
bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol
CID 161456248
(2S,3S)-3-methylbutane-1,2,4-triol
CID 10877097
1-chloropropane-1,2,3-triol;hydrate
CID 141440850
(3R,4R,5R)-4-chloro-1,3,5,6-tetrahydroxyhexan-2-one
CID 88727372
chloroform;2-methylpropan-1-ol
CID 22625576
(2R,3R)-3-aminobutane-1,2-diol
CID 14325608
3-methylbutane-1,2-diol;propane
CID 87383548
(3R,4R)-pentane-1,2,3,4-tetrol
CID 89370817
propane-1,2-diol
CID 23506506
2,3,4,6-tetrachlorohexane-1,5-diol
CID 87115034

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol?
The IUPAC name of (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol (CID 139115848) is (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol.
What is the SMILES notation for (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol?
The canonical SMILES for (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol is C[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](O)CO.C[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol?
The InChIKey is PODLQDLZGZHXFL-PIIYHDNRSA-N. The full InChI is InChI=1S/2C6H11Cl3O2/c2*1-3(7)5(8)6(9)4(11)2-10/h2*3-6,10-11H,2H2,1H3/t2*3-,4+,5+,6-/m11/s1.
What are the key properties of (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol?
(2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol has a molecular weight of 443.02 g/mol, XLogP of 2.36, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol is sourced from PubChem (CID 139115848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).