[(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate

C15H20NO10S- — CID 58658706

IUPAC[(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate
SMILESCOc1ccc(OC2OC(CO)[C@H](OS(=O)(=O)[O-])[C@H](O)C2NC(C)=O)cc1
InChIInChI=1S/C15H21NO10S/c1-8(18)16-12-13(19)14(26-27(20,21)22)11(7-17)25-15(12)24-10-5-3-9(23-2)4-6-10/h3-6,11-15,17,19H,7H2,1-2H3,(H,16,18)(H,20,21,22)/p-1/t11?,12?,13-,14+,15?/m1/s1
InChIKeyNPLGIEPLURPLAM-HTPHUKHLSA-M
MW406.39 g/mol
LogP-1.50
Rot. Bonds7

About [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate

[(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate (PubChem CID 58658706) has the molecular formula C15H20NO10S- and a molecular weight of 406.39 g/mol. Its IUPAC name is [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate.

Molecular Properties

Compound Name[(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate
PubChem CID58658706
Molecular FormulaC15H20NO10S-
Molecular Weight406.39 g/mol
Exact Mass406.08
IUPAC Name[(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate
SMILESCOc1ccc(OC2OC(CO)[C@H](OS(=O)(=O)[O-])[C@H](O)C2NC(C)=O)cc1
InChIInChI=1S/C15H21NO10S/c1-8(18)16-12-13(19)14(26-27(20,21)22)11(7-17)25-15(12)24-10-5-3-9(23-2)4-6-10/h3-6,11-15,17,19H,7H2,1-2H3,(H,16,18)(H,20,21,22)/p-1/t11?,12?,13-,14+,15?/m1/s1
InChIKeyNPLGIEPLURPLAM-HTPHUKHLSA-M
XLogP-1.50
TPSA163.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate with MolForge

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Related Compounds

N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
N-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 118040289
[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate
CID 11718152
N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 42631742
[(3S,4S,6S)-5-acetamido-4-hydroxy-6-(4-methoxyphenoxy)-3-methyloxan-2-yl]methyl methanesulfonate
CID 122493868
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2R,3R,4S,5S,6S)-2-(4-chlorophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11907266
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate?
The IUPAC name of [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate (CID 58658706) is [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate.
What is the SMILES notation for [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate?
The canonical SMILES for [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate is COc1ccc(OC2OC(CO)[C@H](OS(=O)(=O)[O-])[C@H](O)C2NC(C)=O)cc1.
What is the InChIKey of [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate?
The InChIKey is NPLGIEPLURPLAM-HTPHUKHLSA-M. The full InChI is InChI=1S/C15H21NO10S/c1-8(18)16-12-13(19)14(26-27(20,21)22)11(7-17)25-15(12)24-10-5-3-9(23-2)4-6-10/h3-6,11-15,17,19H,7H2,1-2H3,(H,16,18)(H,20,21,22)/p-1/t11?,12?,13-,14+,15?/m1/s1.
What are the key properties of [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate?
[(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate has a molecular weight of 406.39 g/mol, XLogP of -1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate is sourced from PubChem (CID 58658706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).