(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(methoxymethyl)oxane-3,4-diol

C13H21Cl3O8 — CID 70466709

IUPAC(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(methoxymethyl)oxane-3,4-diol
SMILESCOC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl
InChIInChI=1S/C13H21Cl3O8/c1-21-3-6-7(16)9(18)10(19)12(22-6)24-13(4-15)11(20)8(17)5(2-14)23-13/h5-12,17-20H,2-4H2,1H3/t5-,6-,7+,8-,9+,10-,11+,12-,13+/m1/s1
InChIKeyXUECYQGOMBXBDV-XIBJMIMQSA-N
MW411.66 g/mol
LogP-1.00
Rot. Bonds6

About (2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(methoxymethyl)oxane-3,4-diol

(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(methoxymethyl)oxane-3,4-diol (PubChem CID 70466709) has the molecular formula C13H21Cl3O8 and a molecular weight of 411.66 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(methoxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(methoxymethyl)oxane-3,4-diol
PubChem CID70466709
Molecular FormulaC13H21Cl3O8
Molecular Weight411.66 g/mol
Exact Mass410.03
IUPAC Name(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(methoxymethyl)oxane-3,4-diol
SMILESCOC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl
InChIInChI=1S/C13H21Cl3O8/c1-21-3-6-7(16)9(18)10(19)12(22-6)24-13(4-15)11(20)8(17)5(2-14)23-13/h5-12,17-20H,2-4H2,1H3/t5-,6-,7+,8-,9+,10-,11+,12-,13+/m1/s1
InChIKeyXUECYQGOMBXBDV-XIBJMIMQSA-N
XLogP-1.00
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.66
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(methoxymethyl)oxane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R,5R)-2-[(2R,3R,5R)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-ethyloxane-3,4-diol
CID 59809170
2-[(2S,5R)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
CID 133126621
(2R,4S,5R)-2-[(2R,3R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
CID 140847017
(2R,3R,4R,5S,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol;hydrate
CID 139058741
(2S,3S,4S,5S)-6-[(3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-2-(chloromethyl)oxane-3,4-diol
CID 156614249
(2S,3R,4R,5R,6R)-5-chloro-2-[(2S,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 57231876
(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5R)-2,5-bis(chloromethyl)-3-hydroxy-4-iodooxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
CID 14558770
(3R,4R,5R,6R)-2-[(3R,4S,5R)-4-bromo-2,5-bis(chloromethyl)-3-hydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
CID 156614229
(2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 20841988
(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67592697
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol;iron
CID 174969776
(2S,3R,4S,5R)-2-(chloromethyl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 130847553

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(methoxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(methoxymethyl)oxane-3,4-diol (CID 70466709) is (2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(methoxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(methoxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(methoxymethyl)oxane-3,4-diol is COC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl.
What is the InChIKey of (2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(methoxymethyl)oxane-3,4-diol?
The InChIKey is XUECYQGOMBXBDV-XIBJMIMQSA-N. The full InChI is InChI=1S/C13H21Cl3O8/c1-21-3-6-7(16)9(18)10(19)12(22-6)24-13(4-15)11(20)8(17)5(2-14)23-13/h5-12,17-20H,2-4H2,1H3/t5-,6-,7+,8-,9+,10-,11+,12-,13+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(methoxymethyl)oxane-3,4-diol?
(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(methoxymethyl)oxane-3,4-diol has a molecular weight of 411.66 g/mol, XLogP of -1.00, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(methoxymethyl)oxane-3,4-diol is sourced from PubChem (CID 70466709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).