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

C12H16ClNO6 — CID 70377956

IUPAC(2S,3R,4S,5S,6R)-2-(4-amino-2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c1
InChIInChI=1S/C12H16ClNO6/c13-6-3-5(14)1-2-7(6)19-12-11(18)10(17)9(16)8(4-15)20-12/h1-3,8-12,15-18H,4,14H2/t8-,9-,10+,11-,12-/m1/s1
InChIKeySBOKKEKJLHNKLM-RMPHRYRLSA-N
MW305.71 g/mol
LogP-0.90
Rot. Bonds3

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

(2S,3R,4S,5S,6R)-2-(4-amino-2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70377956) has the molecular formula C12H16ClNO6 and a molecular weight of 305.71 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(4-amino-2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-(4-amino-2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID70377956
Molecular FormulaC12H16ClNO6
Molecular Weight305.71 g/mol
Exact Mass305.07
IUPAC Name(2S,3R,4S,5S,6R)-2-(4-amino-2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c1
InChIInChI=1S/C12H16ClNO6/c13-6-3-5(14)1-2-7(6)19-12-11(18)10(17)9(16)8(4-15)20-12/h1-3,8-12,15-18H,4,14H2/t8-,9-,10+,11-,12-/m1/s1
InChIKeySBOKKEKJLHNKLM-RMPHRYRLSA-N
XLogP-0.90
TPSA125.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 5-0.90
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

(2R,3R,4S,5R,6R)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162853406
(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
(2S,3S,4S,5S,6R)-2-(4-amino-2,6-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22941387
(2S,3S,4R,5S,6S)-2-(2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7164150
(2S,4S,5S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182093
(2S,3S,4R,5R,6S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56845468
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
CID 118180536
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68735810
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-(4-amino-2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-(4-amino-2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70377956) is (2S,3R,4S,5S,6R)-2-(4-amino-2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(4-amino-2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-(4-amino-2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is Nc1ccc(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,3R,4S,5S,6R)-2-(4-amino-2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SBOKKEKJLHNKLM-RMPHRYRLSA-N. The full InChI is InChI=1S/C12H16ClNO6/c13-6-3-5(14)1-2-7(6)19-12-11(18)10(17)9(16)8(4-15)20-12/h1-3,8-12,15-18H,4,14H2/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-(4-amino-2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-(4-amino-2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 305.71 g/mol, XLogP of -0.90, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-(4-amino-2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70377956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).