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

C12H17NO6 — CID 68735810

IUPAC(3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1ccccc1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H17NO6/c13-6-3-1-2-4-7(6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9-,10+,11+,12?/m1/s1
InChIKeyWDFZMOBYISXVSY-IKQSSVLVSA-N
MW271.27 g/mol
LogP-1.55
Rot. Bonds3

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

(3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 68735810) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is (3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID68735810
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name(3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1ccccc1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H17NO6/c13-6-3-1-2-4-7(6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9-,10+,11+,12?/m1/s1
InChIKeyWDFZMOBYISXVSY-IKQSSVLVSA-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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Related Compounds

(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
(2R,3R,4S,5R,6R)-3-(2-aminophenoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67177615
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
CID 21252322
(2S,3S,4R,5S,6S)-2-(2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7164150
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioamide
CID 54443882
N-hydroxy-2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzeneamine oxide
CID 163119485
N-[(2S,3R,4R,5S,6R)-2-(2-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67908567
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 68735810) is (3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is Nc1ccccc1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WDFZMOBYISXVSY-IKQSSVLVSA-N. The full InChI is InChI=1S/C12H17NO6/c13-6-3-1-2-4-7(6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9-,10+,11+,12?/m1/s1.
What are the key properties of (3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-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 (3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 68735810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).