N-[(4S,5R,6R)-4,5,6-trihydroxy-2-oxoheptan-3-yl]oxyacetamide

C9H17NO6 — CID 91198097

IUPACN-[(4S,5R,6R)-4,5,6-trihydroxy-2-oxoheptan-3-yl]oxyacetamide
SMILESCC(=O)NOC(C(C)=O)[C@@H](O)[C@H](O)[C@@H](C)O
InChIInChI=1S/C9H17NO6/c1-4(11)7(14)8(15)9(5(2)12)16-10-6(3)13/h4,7-9,11,14-15H,1-3H3,(H,10,13)/t4-,7-,8+,9?/m1/s1
InChIKeyWNTJOCLONJJRFU-LPECYDOHSA-N
MW235.24 g/mol
LogP-1.89
Rot. Bonds6

About N-[(4S,5R,6R)-4,5,6-trihydroxy-2-oxoheptan-3-yl]oxyacetamide

N-[(4S,5R,6R)-4,5,6-trihydroxy-2-oxoheptan-3-yl]oxyacetamide (PubChem CID 91198097) has the molecular formula C9H17NO6 and a molecular weight of 235.24 g/mol. Its IUPAC name is N-[(4S,5R,6R)-4,5,6-trihydroxy-2-oxoheptan-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-[(4S,5R,6R)-4,5,6-trihydroxy-2-oxoheptan-3-yl]oxyacetamide
PubChem CID91198097
Molecular FormulaC9H17NO6
Molecular Weight235.24 g/mol
Exact Mass235.11
IUPAC NameN-[(4S,5R,6R)-4,5,6-trihydroxy-2-oxoheptan-3-yl]oxyacetamide
SMILESCC(=O)NOC(C(C)=O)[C@@H](O)[C@H](O)[C@@H](C)O
InChIInChI=1S/C9H17NO6/c1-4(11)7(14)8(15)9(5(2)12)16-10-6(3)13/h4,7-9,11,14-15H,1-3H3,(H,10,13)/t4-,7-,8+,9?/m1/s1
InChIKeyWNTJOCLONJJRFU-LPECYDOHSA-N
XLogP-1.89
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R,6R)-4,5,6-trihydroxy-2-oxoheptan-3-yl]oxyacetamide?
The IUPAC name of N-[(4S,5R,6R)-4,5,6-trihydroxy-2-oxoheptan-3-yl]oxyacetamide (CID 91198097) is N-[(4S,5R,6R)-4,5,6-trihydroxy-2-oxoheptan-3-yl]oxyacetamide.
What is the SMILES notation for N-[(4S,5R,6R)-4,5,6-trihydroxy-2-oxoheptan-3-yl]oxyacetamide?
The canonical SMILES for N-[(4S,5R,6R)-4,5,6-trihydroxy-2-oxoheptan-3-yl]oxyacetamide is CC(=O)NOC(C(C)=O)[C@@H](O)[C@H](O)[C@@H](C)O.
What is the InChIKey of N-[(4S,5R,6R)-4,5,6-trihydroxy-2-oxoheptan-3-yl]oxyacetamide?
The InChIKey is WNTJOCLONJJRFU-LPECYDOHSA-N. The full InChI is InChI=1S/C9H17NO6/c1-4(11)7(14)8(15)9(5(2)12)16-10-6(3)13/h4,7-9,11,14-15H,1-3H3,(H,10,13)/t4-,7-,8+,9?/m1/s1.
What are the key properties of N-[(4S,5R,6R)-4,5,6-trihydroxy-2-oxoheptan-3-yl]oxyacetamide?
N-[(4S,5R,6R)-4,5,6-trihydroxy-2-oxoheptan-3-yl]oxyacetamide has a molecular weight of 235.24 g/mol, XLogP of -1.89, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R,6R)-4,5,6-trihydroxy-2-oxoheptan-3-yl]oxyacetamide is sourced from PubChem (CID 91198097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).