N-[(3R,4R,5S,6S)-5-aminooxy-4-hydroxy-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]acetamide

C8H14N2O6 — CID 156617179

IUPACN-[(3R,4R,5S,6S)-5-aminooxy-4-hydroxy-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]acetamide
SMILESCC(=O)N[C@@]12OC1O[C@H](CO)[C@@H](O)[C@@H]2ON
InChIInChI=1S/C8H14N2O6/c1-3(12)10-8-6(16-9)5(13)4(2-11)14-7(8)15-8/h4-7,11,13H,2,9H2,1H3,(H,10,12)/t4-,5-,6+,7?,8+/m1/s1
InChIKeyDZKJLDSEKWNEPG-PSJDMVPZSA-N
MW234.21 g/mol
LogP-2.81
Rot. Bonds3

About N-[(3R,4R,5S,6S)-5-aminooxy-4-hydroxy-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]acetamide

N-[(3R,4R,5S,6S)-5-aminooxy-4-hydroxy-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]acetamide (PubChem CID 156617179) has the molecular formula C8H14N2O6 and a molecular weight of 234.21 g/mol. Its IUPAC name is N-[(3R,4R,5S,6S)-5-aminooxy-4-hydroxy-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R,5S,6S)-5-aminooxy-4-hydroxy-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]acetamide
PubChem CID156617179
Molecular FormulaC8H14N2O6
Molecular Weight234.21 g/mol
Exact Mass234.09
IUPAC NameN-[(3R,4R,5S,6S)-5-aminooxy-4-hydroxy-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]acetamide
SMILESCC(=O)N[C@@]12OC1O[C@H](CO)[C@@H](O)[C@@H]2ON
InChIInChI=1S/C8H14N2O6/c1-3(12)10-8-6(16-9)5(13)4(2-11)14-7(8)15-8/h4-7,11,13H,2,9H2,1H3,(H,10,12)/t4-,5-,6+,7?,8+/m1/s1
InChIKeyDZKJLDSEKWNEPG-PSJDMVPZSA-N
XLogP-2.81
TPSA126.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 5-2.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 56606853
N-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 18659288
2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 4627787
N-[(2R,3R,4R,5R,6R)-2-aminooxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 11176974
sulfuric acid;N-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 141457173
N-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 69476720
bis[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] carbonate
CID 174841620
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
N-[(2R,3R,4S,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 67797486
N-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]acetamide
CID 146048184
N-[(2R,3S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]acetamide
CID 131118562
N-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]acetamide
CID 70004972

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S,6S)-5-aminooxy-4-hydroxy-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]acetamide?
The IUPAC name of N-[(3R,4R,5S,6S)-5-aminooxy-4-hydroxy-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]acetamide (CID 156617179) is N-[(3R,4R,5S,6S)-5-aminooxy-4-hydroxy-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]acetamide.
What is the SMILES notation for N-[(3R,4R,5S,6S)-5-aminooxy-4-hydroxy-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]acetamide?
The canonical SMILES for N-[(3R,4R,5S,6S)-5-aminooxy-4-hydroxy-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]acetamide is CC(=O)N[C@@]12OC1O[C@H](CO)[C@@H](O)[C@@H]2ON.
What is the InChIKey of N-[(3R,4R,5S,6S)-5-aminooxy-4-hydroxy-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]acetamide?
The InChIKey is DZKJLDSEKWNEPG-PSJDMVPZSA-N. The full InChI is InChI=1S/C8H14N2O6/c1-3(12)10-8-6(16-9)5(13)4(2-11)14-7(8)15-8/h4-7,11,13H,2,9H2,1H3,(H,10,12)/t4-,5-,6+,7?,8+/m1/s1.
What are the key properties of N-[(3R,4R,5S,6S)-5-aminooxy-4-hydroxy-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]acetamide?
N-[(3R,4R,5S,6S)-5-aminooxy-4-hydroxy-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]acetamide has a molecular weight of 234.21 g/mol, XLogP of -2.81, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S,6S)-5-aminooxy-4-hydroxy-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]acetamide is sourced from PubChem (CID 156617179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).