[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate

C10H17NO7 — CID 118543059

IUPAC[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate
SMILESCC(=O)N[C@H](C=O)[C@@H](O)[C@H](OC(C)=O)[C@H](O)CO
InChIInChI=1S/C10H17NO7/c1-5(14)11-7(3-12)9(17)10(8(16)4-13)18-6(2)15/h3,7-10,13,16-17H,4H2,1-2H3,(H,11,14)/t7-,8-,9-,10-/m1/s1
InChIKeyGCZMXQDGUJAUPB-ZYUZMQFOSA-N
MW263.25 g/mol
LogP-2.66
Rot. Bonds7

About [(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate

[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate (PubChem CID 118543059) has the molecular formula C10H17NO7 and a molecular weight of 263.25 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate
PubChem CID118543059
Molecular FormulaC10H17NO7
Molecular Weight263.25 g/mol
Exact Mass263.10
IUPAC Name[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate
SMILESCC(=O)N[C@H](C=O)[C@@H](O)[C@H](OC(C)=O)[C@H](O)CO
InChIInChI=1S/C10H17NO7/c1-5(14)11-7(3-12)9(17)10(8(16)4-13)18-6(2)15/h3,7-10,13,16-17H,4H2,1-2H3,(H,11,14)/t7-,8-,9-,10-/m1/s1
InChIKeyGCZMXQDGUJAUPB-ZYUZMQFOSA-N
XLogP-2.66
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-2.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate with MolForge

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Related Compounds

(2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid
CID 91483280
[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] dihydrogen phosphate
CID 54296280
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87346287
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide
CID 167008838
[(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate
CID 91474888
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate
CID 87422880
N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 165412826
(2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid
CID 91443816
[(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate
CID 173208423
N-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide
CID 175918337

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate (CID 118543059) is [(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate is CC(=O)N[C@H](C=O)[C@@H](O)[C@H](OC(C)=O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate?
The InChIKey is GCZMXQDGUJAUPB-ZYUZMQFOSA-N. The full InChI is InChI=1S/C10H17NO7/c1-5(14)11-7(3-12)9(17)10(8(16)4-13)18-6(2)15/h3,7-10,13,16-17H,4H2,1-2H3,(H,11,14)/t7-,8-,9-,10-/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate?
[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate has a molecular weight of 263.25 g/mol, XLogP of -2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate is sourced from PubChem (CID 118543059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).