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

C8H15ClO6 — CID 98091406

IUPAC(2S,3S,4S,5S)-2-(2-chloroethoxy)-2-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@]1(OCCCl)OC[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H15ClO6/c9-1-2-14-8(4-10)7(13)6(12)5(11)3-15-8/h5-7,10-13H,1-4H2/t5-,6-,7-,8+/m0/s1
InChIKeyUNKSWTOXDXZLNE-DKXJUACHSA-N
MW242.65 g/mol
LogP-1.96
Rot. Bonds4

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

(2S,3S,4S,5S)-2-(2-chloroethoxy)-2-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 98091406) has the molecular formula C8H15ClO6 and a molecular weight of 242.65 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-(2-chloroethoxy)-2-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-(2-chloroethoxy)-2-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID98091406
Molecular FormulaC8H15ClO6
Molecular Weight242.65 g/mol
Exact Mass242.06
IUPAC Name(2S,3S,4S,5S)-2-(2-chloroethoxy)-2-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@]1(OCCCl)OC[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H15ClO6/c9-1-2-14-8(4-10)7(13)6(12)5(11)3-15-8/h5-7,10-13H,1-4H2/t5-,6-,7-,8+/m0/s1
InChIKeyUNKSWTOXDXZLNE-DKXJUACHSA-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

(2R,3S,4R,5R)-2-(hydroxymethyl)-2-propoxyoxane-3,4,5-triol
CID 102044238
(2R,3S,4R,5R)-2-ethoxy-2-(hydroxymethyl)oxane-3,4,5-triol
CID 6325163
(2R,3S,4R,5S)-2-dodecoxy-2-(hydroxymethyl)oxane-3,4,5-triol
CID 101009512
(2S,3R,4S,5S)-2-(hydroxymethyl)-2-prop-2-enoxyoxane-3,4,5-triol
CID 102044235
(2R,3S,4R,5S)-2-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 101231917
(3S,4R,5R)-2-(hydroxymethyl)-2-(1,1,2-tritritioprop-2-enoxy)oxane-3,4,5-triol
CID 54040626
(2R,3S,4S,5R)-2-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 10154424
(4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 22814148
(3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol
CID 90472720
(2S,3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971021
(4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71751872
(3S,4R,5S)-2-amino-2-(hydroxymethyl)oxane-3,4,5-triol
CID 148549511

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-(2-chloroethoxy)-2-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S)-2-(2-chloroethoxy)-2-(hydroxymethyl)oxane-3,4,5-triol (CID 98091406) is (2S,3S,4S,5S)-2-(2-chloroethoxy)-2-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S)-2-(2-chloroethoxy)-2-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S)-2-(2-chloroethoxy)-2-(hydroxymethyl)oxane-3,4,5-triol is OC[C@@]1(OCCCl)OC[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S)-2-(2-chloroethoxy)-2-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UNKSWTOXDXZLNE-DKXJUACHSA-N. The full InChI is InChI=1S/C8H15ClO6/c9-1-2-14-8(4-10)7(13)6(12)5(11)3-15-8/h5-7,10-13H,1-4H2/t5-,6-,7-,8+/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-(2-chloroethoxy)-2-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4S,5S)-2-(2-chloroethoxy)-2-(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 (2S,3S,4S,5S)-2-(2-chloroethoxy)-2-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 98091406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).