(3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C8H15ClO6 — CID 22868258

IUPAC(3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(OCCCl)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H15ClO6/c9-1-2-14-8-7(13)6(12)5(11)4(3-10)15-8/h4-8,10-13H,1-3H2/t4-,5-,6+,7-,8?/m1/s1
InChIKeyUHXKZHNKPKZLRR-KEWYIRBNSA-N
MW242.65 g/mol
LogP-1.96
Rot. Bonds4

About (3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 22868258) has the molecular formula C8H15ClO6 and a molecular weight of 242.65 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID22868258
Molecular FormulaC8H15ClO6
Molecular Weight242.65 g/mol
Exact Mass242.06
IUPAC Name(3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(OCCCl)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H15ClO6/c9-1-2-14-8-7(13)6(12)5(11)4(3-10)15-8/h4-8,10-13H,1-3H2/t4-,5-,6+,7-,8?/m1/s1
InChIKeyUHXKZHNKPKZLRR-KEWYIRBNSA-N
XLogP-1.96
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.65
LogP ≤ 5-1.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18602519
(2S,3S,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137348722
(3S,4R,5S,6S)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;hydroiodide
CID 174743450
(2S,3R,4S,5S,6R)-2-(hydroxymethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174826658
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol
CID 67412488
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 70273203
(2S,3R,4S,5R,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69399577
(2R,5S)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70977781
(5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol
CID 129018324
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 53469479
(2R,3R,4R,5S,6R)-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 162942184
(3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 25193858

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 22868258) is (3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1OC(OCCCl)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UHXKZHNKPKZLRR-KEWYIRBNSA-N. The full InChI is InChI=1S/C8H15ClO6/c9-1-2-14-8-7(13)6(12)5(11)4(3-10)15-8/h4-8,10-13H,1-3H2/t4-,5-,6+,7-,8?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 242.65 g/mol, XLogP of -1.96, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 22868258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).