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

C12H15Cl2NO6 — CID 22941387

IUPAC(2S,3S,4S,5S,6R)-2-(4-amino-2,6-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1cc(Cl)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO6/c13-5-1-4(15)2-6(14)11(5)21-12-10(19)9(18)8(17)7(3-16)20-12/h1-2,7-10,12,16-19H,3,15H2/t7-,8-,9+,10+,12+/m1/s1
InChIKeyMLPXCAOJFFLAOV-RWHSBRQSSA-N
MW340.16 g/mol
LogP-0.25
Rot. Bonds3

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

(2S,3S,4S,5S,6R)-2-(4-amino-2,6-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 22941387) has the molecular formula C12H15Cl2NO6 and a molecular weight of 340.16 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-(4-amino-2,6-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-(4-amino-2,6-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID22941387
Molecular FormulaC12H15Cl2NO6
Molecular Weight340.16 g/mol
Exact Mass339.03
IUPAC Name(2S,3S,4S,5S,6R)-2-(4-amino-2,6-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1cc(Cl)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO6/c13-5-1-4(15)2-6(14)11(5)21-12-10(19)9(18)8(17)7(3-16)20-12/h1-2,7-10,12,16-19H,3,15H2/t7-,8-,9+,10+,12+/m1/s1
InChIKeyMLPXCAOJFFLAOV-RWHSBRQSSA-N
XLogP-0.25
TPSA125.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 5-0.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5S,6R)-2-(4-amino-2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70377956
(2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18651653
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124897409
(2S,3R,4R,5S,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 712270
methyl 4-[3,5-dichloro-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 70933925
methyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 67255706
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2,4,6-tribromophenoxy)oxane-3,4,5-triol
CID 162367328
(2S,3S,4R,5S,6S)-2-(2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7164150
2-[2,6-dihydroxy-4-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162989860
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
(2S,3R,4R,5R,6R)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078468

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-(4-amino-2,6-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-(4-amino-2,6-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 22941387) is (2S,3S,4S,5S,6R)-2-(4-amino-2,6-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-(4-amino-2,6-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-(4-amino-2,6-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is Nc1cc(Cl)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(Cl)c1.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-(4-amino-2,6-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MLPXCAOJFFLAOV-RWHSBRQSSA-N. The full InChI is InChI=1S/C12H15Cl2NO6/c13-5-1-4(15)2-6(14)11(5)21-12-10(19)9(18)8(17)7(3-16)20-12/h1-2,7-10,12,16-19H,3,15H2/t7-,8-,9+,10+,12+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-(4-amino-2,6-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4S,5S,6R)-2-(4-amino-2,6-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 340.16 g/mol, XLogP of -0.25, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-(4-amino-2,6-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 22941387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).