(2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol

C14H21NO6 — CID 54434556

IUPAC(2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol
SMILESCOC[C@H]1O[C@@H](Oc2ccc(N)cc2)[C@H](O)[C@@H](O)[C@H]1OC
InChIInChI=1S/C14H21NO6/c1-18-7-10-13(19-2)11(16)12(17)14(21-10)20-9-5-3-8(15)4-6-9/h3-6,10-14,16-17H,7,15H2,1-2H3/t10-,11-,12-,13+,14-/m1/s1
InChIKeyWJVGIYCLCQUAES-XGFWRYKXSA-N
MW299.32 g/mol
LogP-0.24
Rot. Bonds5

About (2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol

(2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol (PubChem CID 54434556) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol
PubChem CID54434556
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name(2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol
SMILESCOC[C@H]1O[C@@H](Oc2ccc(N)cc2)[C@H](O)[C@@H](O)[C@H]1OC
InChIInChI=1S/C14H21NO6/c1-18-7-10-13(19-2)11(16)12(17)14(21-10)20-9-5-3-8(15)4-6-9/h3-6,10-14,16-17H,7,15H2,1-2H3/t10-,11-,12-,13+,14-/m1/s1
InChIKeyWJVGIYCLCQUAES-XGFWRYKXSA-N
XLogP-0.24
TPSA103.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol (CID 54434556) is (2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol is COC[C@H]1O[C@@H](Oc2ccc(N)cc2)[C@H](O)[C@@H](O)[C@H]1OC.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol?
The InChIKey is WJVGIYCLCQUAES-XGFWRYKXSA-N. The full InChI is InChI=1S/C14H21NO6/c1-18-7-10-13(19-2)11(16)12(17)14(21-10)20-9-5-3-8(15)4-6-9/h3-6,10-14,16-17H,7,15H2,1-2H3/t10-,11-,12-,13+,14-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol?
(2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol has a molecular weight of 299.32 g/mol, XLogP of -0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-(4-aminophenoxy)-5-methoxy-6-(methoxymethyl)oxane-3,4-diol is sourced from PubChem (CID 54434556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).