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

C6H11ClO5 — CID 59658655

IUPAC(3R,4S,5R)-3-chloro-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOCC1OC(O)[C@H](Cl)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H11ClO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2?,3-,4+,5-,6?/m1/s1
InChIKeySNGNCYILSHZBLM-UWWPDOAWSA-N
MW198.60 g/mol
LogP-1.97
Rot. Bonds1

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

(3R,4S,5R)-3-chloro-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 59658655) has the molecular formula C6H11ClO5 and a molecular weight of 198.60 g/mol. Its IUPAC name is (3R,4S,5R)-3-chloro-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5R)-3-chloro-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID59658655
Molecular FormulaC6H11ClO5
Molecular Weight198.60 g/mol
Exact Mass198.03
IUPAC Name(3R,4S,5R)-3-chloro-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOCC1OC(O)[C@H](Cl)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H11ClO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2?,3-,4+,5-,6?/m1/s1
InChIKeySNGNCYILSHZBLM-UWWPDOAWSA-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

(3R,4S,5S,6R)-3-chloro-6-(hydroxymethyl)oxane-2,4,5-triol
CID 11694096
(2R,3R,4S,5R,6R)-3-chloro-6-(hydroxymethyl)oxane-2,4,5-triol
CID 15173008
(4R,5R)-4-chloro-6-(hydroxymethyl)oxane-2,3,5-triol
CID 172641831
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855
(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
(2S,3S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 125309563
(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
(2S)-4-(hydroxymethyl)oxetane-2,3-diol
CID 130341188

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-chloro-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (3R,4S,5R)-3-chloro-6-(hydroxymethyl)oxane-2,4,5-triol (CID 59658655) is (3R,4S,5R)-3-chloro-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (3R,4S,5R)-3-chloro-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (3R,4S,5R)-3-chloro-6-(hydroxymethyl)oxane-2,4,5-triol is OCC1OC(O)[C@H](Cl)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-3-chloro-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is SNGNCYILSHZBLM-UWWPDOAWSA-N. The full InChI is InChI=1S/C6H11ClO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2?,3-,4+,5-,6?/m1/s1.
What are the key properties of (3R,4S,5R)-3-chloro-6-(hydroxymethyl)oxane-2,4,5-triol?
(3R,4S,5R)-3-chloro-6-(hydroxymethyl)oxane-2,4,5-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 (3R,4S,5R)-3-chloro-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 59658655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).