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

C6H11ClO5 — CID 122468078

IUPAC(2S,3S,5R)-2-chloro-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@@H](Cl)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C6H11ClO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1H2/t2?,3-,4?,5-,6+/m0/s1
InChIKeyJPYHXSWNADKGBI-RONUKJSZSA-N
MW198.60 g/mol
LogP-1.97
Rot. Bonds1

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

(2S,3S,5R)-2-chloro-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 122468078) has the molecular formula C6H11ClO5 and a molecular weight of 198.60 g/mol. Its IUPAC name is (2S,3S,5R)-2-chloro-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,5R)-2-chloro-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID122468078
Molecular FormulaC6H11ClO5
Molecular Weight198.60 g/mol
Exact Mass198.03
IUPAC Name(2S,3S,5R)-2-chloro-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@@H](Cl)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C6H11ClO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1H2/t2?,3-,4?,5-,6+/m0/s1
InChIKeyJPYHXSWNADKGBI-RONUKJSZSA-N
XLogP-1.97
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 5-1.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-2-chloro-5-(hydroxymethyl)oxolane-3,4-diol
CID 70382401
(2R,3S,4R,5R)-2-chloro-5-(hydroxymethyl)oxolane-3,4-diol
CID 56990927
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(2R,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)oxane-2,3,4,5-tetrol
CID 11344362
(2S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 156615593
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007
(3R,4S,5S,6R)-6-((15O)oxidanylmethyl)oxane-2,3,4,5-tetrol
CID 11492034

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-chloro-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,5R)-2-chloro-6-(hydroxymethyl)oxane-3,4,5-triol (CID 122468078) is (2S,3S,5R)-2-chloro-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,5R)-2-chloro-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,5R)-2-chloro-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1O[C@@H](Cl)[C@@H](O)C(O)[C@H]1O.
What is the InChIKey of (2S,3S,5R)-2-chloro-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JPYHXSWNADKGBI-RONUKJSZSA-N. The full InChI is InChI=1S/C6H11ClO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1H2/t2?,3-,4?,5-,6+/m0/s1.
What are the key properties of (2S,3S,5R)-2-chloro-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,5R)-2-chloro-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 198.60 g/mol, XLogP of -1.97, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-2-chloro-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 122468078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).