(2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol

C7H13ClO5 — CID 118225421

IUPAC(2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CCl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H13ClO5/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-7,9-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1
InChIKeyTZECRHYTLKLTSH-PZRMXXKTSA-N
MW212.63 g/mol
LogP-1.32
Rot. Bonds2

About (2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol

(2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol (PubChem CID 118225421) has the molecular formula C7H13ClO5 and a molecular weight of 212.63 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol
PubChem CID118225421
Molecular FormulaC7H13ClO5
Molecular Weight212.63 g/mol
Exact Mass212.05
IUPAC Name(2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CCl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H13ClO5/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-7,9-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1
InChIKeyTZECRHYTLKLTSH-PZRMXXKTSA-N
XLogP-1.32
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,6R)-2-ethyl-6-methoxyoxane-3,4,5-triol
CID 58503038
2-ethyl-6-methoxyoxane-3,4,5-triol
CID 21334747
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952
(6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89221036
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 101497446
(4S,5S,6R)-2-(aminomethyl)-6-methoxyoxane-3,4,5-triol
CID 59109229
(2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol
CID 144721467
(2R)-2-methoxy-6-(methoxymethyl)oxane-3,4,5-triol
CID 58069229

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol (CID 118225421) is (2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol is CO[C@H]1O[C@H](CCl)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol?
The InChIKey is TZECRHYTLKLTSH-PZRMXXKTSA-N. The full InChI is InChI=1S/C7H13ClO5/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-7,9-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol?
(2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol has a molecular weight of 212.63 g/mol, XLogP of -1.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 118225421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).