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

C12H17NO6 — CID 67177615

IUPAC(2R,3R,4S,5R,6R)-3-(2-aminophenoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESNc1ccccc1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C12H17NO6/c13-6-3-1-2-4-7(6)18-11-10(16)9(15)8(5-14)19-12(11)17/h1-4,8-12,14-17H,5,13H2/t8-,9+,10+,11-,12-/m1/s1
InChIKeyJHQIOKRHVIKCSE-YBXAARCKSA-N
MW271.27 g/mol
LogP-1.55
Rot. Bonds3

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

(2R,3R,4S,5R,6R)-3-(2-aminophenoxy)-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 67177615) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-3-(2-aminophenoxy)-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-3-(2-aminophenoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID67177615
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name(2R,3R,4S,5R,6R)-3-(2-aminophenoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESNc1ccccc1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C12H17NO6/c13-6-3-1-2-4-7(6)18-11-10(16)9(15)8(5-14)19-12(11)17/h1-4,8-12,14-17H,5,13H2/t8-,9+,10+,11-,12-/m1/s1
InChIKeyJHQIOKRHVIKCSE-YBXAARCKSA-N
XLogP-1.55
TPSA125.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-1.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-3-(2-aminophenoxy)-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-3-(2-aminophenoxy)-6-(hydroxymethyl)oxane-2,4,5-triol (CID 67177615) is (2R,3R,4S,5R,6R)-3-(2-aminophenoxy)-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-3-(2-aminophenoxy)-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-3-(2-aminophenoxy)-6-(hydroxymethyl)oxane-2,4,5-triol is Nc1ccccc1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-3-(2-aminophenoxy)-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is JHQIOKRHVIKCSE-YBXAARCKSA-N. The full InChI is InChI=1S/C12H17NO6/c13-6-3-1-2-4-7(6)18-11-10(16)9(15)8(5-14)19-12(11)17/h1-4,8-12,14-17H,5,13H2/t8-,9+,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-3-(2-aminophenoxy)-6-(hydroxymethyl)oxane-2,4,5-triol?
(2R,3R,4S,5R,6R)-3-(2-aminophenoxy)-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 271.27 g/mol, XLogP of -1.55, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-3-(2-aminophenoxy)-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 67177615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).