methyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate

C15H21NO8 — CID 70155762

IUPACmethyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
SMILESCOC(=O)CO[C@H]1[C@@H](O)[C@@H](CO)O[C@H](Oc2ccc(N)cc2)[C@@H]1O
InChIInChI=1S/C15H21NO8/c1-21-11(18)7-22-14-12(19)10(6-17)24-15(13(14)20)23-9-4-2-8(16)3-5-9/h2-5,10,12-15,17,19-20H,6-7,16H2,1H3/t10-,12+,13-,14+,15+/m1/s1
InChIKeyKZJBXNMNNLMSHJ-HUGQBSPZSA-N
MW343.33 g/mol
LogP-1.36
Rot. Bonds6

About methyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate

methyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate (PubChem CID 70155762) has the molecular formula C15H21NO8 and a molecular weight of 343.33 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
PubChem CID70155762
Molecular FormulaC15H21NO8
Molecular Weight343.33 g/mol
Exact Mass343.13
IUPAC Namemethyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
SMILESCOC(=O)CO[C@H]1[C@@H](O)[C@@H](CO)O[C@H](Oc2ccc(N)cc2)[C@@H]1O
InChIInChI=1S/C15H21NO8/c1-21-11(18)7-22-14-12(19)10(6-17)24-15(13(14)20)23-9-4-2-8(16)3-5-9/h2-5,10,12-15,17,19-20H,6-7,16H2,1H3/t10-,12+,13-,14+,15+/m1/s1
InChIKeyKZJBXNMNNLMSHJ-HUGQBSPZSA-N
XLogP-1.36
TPSA140.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-methylacetamide
CID 18381342
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
N-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 165150126
2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 18381352
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272
[2-[6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 20676562
[(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol
CID 70189759
(2R,3R,4S,5R)-2-(hydroxymethyl)-4-methoxy-6-(4-methoxyphenoxy)oxane-3,5-diol
CID 146660886
methyl 2-[(2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate
CID 57226218
N-butyl-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyacetamide
CID 54293749
methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
CID 68574983
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 101046128

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?
The IUPAC name of methyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate (CID 70155762) is methyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate is COC(=O)CO[C@H]1[C@@H](O)[C@@H](CO)O[C@H](Oc2ccc(N)cc2)[C@@H]1O.
What is the InChIKey of methyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?
The InChIKey is KZJBXNMNNLMSHJ-HUGQBSPZSA-N. The full InChI is InChI=1S/C15H21NO8/c1-21-11(18)7-22-14-12(19)10(6-17)24-15(13(14)20)23-9-4-2-8(16)3-5-9/h2-5,10,12-15,17,19-20H,6-7,16H2,1H3/t10-,12+,13-,14+,15+/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?
methyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate has a molecular weight of 343.33 g/mol, XLogP of -1.36, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate is sourced from PubChem (CID 70155762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).