(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

C12H18BrCl3O7 — CID 156614229

IUPAC(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
SMILESOC[C@H]1OC(OC2(CCl)O[C@H](CCl)[C@@H](Br)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl
InChIInChI=1S/C12H18BrCl3O7/c13-6-4(1-14)22-12(3-15,10(6)20)23-11-9(19)8(18)7(16)5(2-17)21-11/h4-11,17-20H,1-3H2/t4-,5-,6-,7+,8+,9-,10+,11?,12?/m1/s1
InChIKeyJYPJBAAJYHXKOP-NTJQKGQBSA-N
MW460.53 g/mol
LogP-0.25
Rot. Bonds5

About (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

(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 (PubChem CID 156614229) has the molecular formula C12H18BrCl3O7 and a molecular weight of 460.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156614229
Molecular FormulaC12H18BrCl3O7
Molecular Weight460.53 g/mol
Exact Mass457.93
IUPAC Name(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
SMILESOC[C@H]1OC(OC2(CCl)O[C@H](CCl)[C@@H](Br)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl
InChIInChI=1S/C12H18BrCl3O7/c13-6-4(1-14)22-12(3-15,10(6)20)23-11-9(19)8(18)7(16)5(2-17)21-11/h4-11,17-20H,1-3H2/t4-,5-,6-,7+,8+,9-,10+,11?,12?/m1/s1
InChIKeyJYPJBAAJYHXKOP-NTJQKGQBSA-N
XLogP-0.25
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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,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
(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
(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
(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,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,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
2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170923599
(3S,4R,5R,6S)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 156614239

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@H]1OC(OC2(CCl)O[C@H](CCl)[C@@H](Br)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl.
What is the InChIKey of (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?
The InChIKey is JYPJBAAJYHXKOP-NTJQKGQBSA-N. The full InChI is InChI=1S/C12H18BrCl3O7/c13-6-4(1-14)22-12(3-15,10(6)20)23-11-9(19)8(18)7(16)5(2-17)21-11/h4-11,17-20H,1-3H2/t4-,5-,6-,7+,8+,9-,10+,11?,12?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.53 g/mol, XLogP of -0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156614229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).