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

C15H21NO8 — CID 57226218

IUPACmethyl 2-[(2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate
SMILESCOC(=O)C[C@]1(O)[C@@H](Oc2ccc(N)cc2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H21NO8/c1-22-11(18)6-15(21)13(20)12(19)10(7-17)24-14(15)23-9-4-2-8(16)3-5-9/h2-5,10,12-14,17,19-21H,6-7,16H2,1H3/t10-,12+,13+,14+,15-/m1/s1
InChIKeyZNLXBGSRGGHYKO-QPGZIWCOSA-N
MW343.33 g/mol
LogP-1.62
Rot. Bonds5

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

methyl 2-[(2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate (PubChem CID 57226218) has the molecular formula C15H21NO8 and a molecular weight of 343.33 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate
PubChem CID57226218
Molecular FormulaC15H21NO8
Molecular Weight343.33 g/mol
Exact Mass343.13
IUPAC Namemethyl 2-[(2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate
SMILESCOC(=O)C[C@]1(O)[C@@H](Oc2ccc(N)cc2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H21NO8/c1-22-11(18)6-15(21)13(20)12(19)10(7-17)24-14(15)23-9-4-2-8(16)3-5-9/h2-5,10,12-14,17,19-21H,6-7,16H2,1H3/t10-,12+,13+,14+,15-/m1/s1
InChIKeyZNLXBGSRGGHYKO-QPGZIWCOSA-N
XLogP-1.62
TPSA151.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
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,5R,6R)-2-(4-aminophenoxy)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
CID 70155762
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272
3-hydroxy-2-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]propan-1-one
CID 90692726
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
2-[2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-methylacetamide
CID 18381342
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 57110590
[(2R,3S,4S,5R,6R)-6-(4-aminophenoxy)-3,4,5-trimethoxyoxan-2-yl]methanol
CID 70189759
N-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 165150126
N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
CID 85471104
2-(4-aminophenoxy)-5-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 18381352
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate (CID 57226218) is methyl 2-[(2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate is COC(=O)C[C@]1(O)[C@@H](Oc2ccc(N)cc2)O[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of methyl 2-[(2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate?
The InChIKey is ZNLXBGSRGGHYKO-QPGZIWCOSA-N. The full InChI is InChI=1S/C15H21NO8/c1-22-11(18)6-15(21)13(20)12(19)10(7-17)24-14(15)23-9-4-2-8(16)3-5-9/h2-5,10,12-14,17,19-21H,6-7,16H2,1H3/t10-,12+,13+,14+,15-/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate?
methyl 2-[(2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate has a molecular weight of 343.33 g/mol, XLogP of -1.62, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate is sourced from PubChem (CID 57226218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).