(5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate

C12H23NO8S — CID 135254485

IUPAC(5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate
SMILESCC(=O)NC1C(O)C(O)C(COS(=O)(=O)O)OC1C(C)(C)C
InChIInChI=1S/C12H23NO8S/c1-6(14)13-8-10(16)9(15)7(5-20-22(17,18)19)21-11(8)12(2,3)4/h7-11,15-16H,5H2,1-4H3,(H,13,14)(H,17,18,19)
InChIKeyRWXAYRMZLDXKBJ-UHFFFAOYSA-N
MW341.38 g/mol
LogP-1.15
Rot. Bonds4

About (5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate

(5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate (PubChem CID 135254485) has the molecular formula C12H23NO8S and a molecular weight of 341.38 g/mol. Its IUPAC name is (5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate.

Molecular Properties

Compound Name(5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate
PubChem CID135254485
Molecular FormulaC12H23NO8S
Molecular Weight341.38 g/mol
Exact Mass341.11
IUPAC Name(5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate
SMILESCC(=O)NC1C(O)C(O)C(COS(=O)(=O)O)OC1C(C)(C)C
InChIInChI=1S/C12H23NO8S/c1-6(14)13-8-10(16)9(15)7(5-20-22(17,18)19)21-11(8)12(2,3)4/h7-11,15-16H,5H2,1-4H3,(H,13,14)(H,17,18,19)
InChIKeyRWXAYRMZLDXKBJ-UHFFFAOYSA-N
XLogP-1.15
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-2-tert-butyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 130402782
[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 11238652
[(2R,3R,4S,5R,6R)-6-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 154824113
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenoxyoxan-2-yl]methyl hydrogen sulfate
CID 11596346
[(2R,3R,4R,5R)-5-acetamido-3,4-dihydroxy-6-phenoxyoxan-2-yl]methyl hydrogen sulfate
CID 102177029
[(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate
CID 90352174
[(2R,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 91848878
sulfo hydrogen sulfate;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 159005626
[(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
CID 132520647
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 102152598
[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl hydrogen sulfate
CID 91855839
[(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 10865881

Frequently Asked Questions

What is the IUPAC name of (5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate?
The IUPAC name of (5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate (CID 135254485) is (5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate.
What is the SMILES notation for (5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate?
The canonical SMILES for (5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate is CC(=O)NC1C(O)C(O)C(COS(=O)(=O)O)OC1C(C)(C)C.
What is the InChIKey of (5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate?
The InChIKey is RWXAYRMZLDXKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO8S/c1-6(14)13-8-10(16)9(15)7(5-20-22(17,18)19)21-11(8)12(2,3)4/h7-11,15-16H,5H2,1-4H3,(H,13,14)(H,17,18,19).
What are the key properties of (5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate?
(5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate has a molecular weight of 341.38 g/mol, XLogP of -1.15, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate is sourced from PubChem (CID 135254485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).