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

C10H17NO6 — CID 101228585

IUPAC[(2R,3R,4R,5R)-4-acetamido-2,5-dihydroxy-6-oxohexan-3-yl] acetate
SMILESCC(=O)N[C@@H]([C@@H](OC(C)=O)[C@@H](C)O)[C@@H](O)C=O
InChIInChI=1S/C10H17NO6/c1-5(13)10(17-7(3)15)9(8(16)4-12)11-6(2)14/h4-5,8-10,13,16H,1-3H3,(H,11,14)/t5-,8+,9-,10+/m1/s1
InChIKeySSEZDXQPWMFYEY-NZENMJELSA-N
MW247.25 g/mol
LogP-1.64
Rot. Bonds6

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

[(2R,3R,4R,5R)-4-acetamido-2,5-dihydroxy-6-oxohexan-3-yl] acetate (PubChem CID 101228585) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetamido-2,5-dihydroxy-6-oxohexan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetamido-2,5-dihydroxy-6-oxohexan-3-yl] acetate
PubChem CID101228585
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name[(2R,3R,4R,5R)-4-acetamido-2,5-dihydroxy-6-oxohexan-3-yl] acetate
SMILESCC(=O)N[C@@H]([C@@H](OC(C)=O)[C@@H](C)O)[C@@H](O)C=O
InChIInChI=1S/C10H17NO6/c1-5(13)10(17-7(3)15)9(8(16)4-12)11-6(2)14/h4-5,8-10,13,16H,1-3H3,(H,11,14)/t5-,8+,9-,10+/m1/s1
InChIKeySSEZDXQPWMFYEY-NZENMJELSA-N
XLogP-1.64
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-1.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S)-2,4,5-trihydroxy-1-oxohexan-3-yl] acetate
CID 139639685
[(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate
CID 90479355
[(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate
CID 131863910
[(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate
CID 131863701
[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate
CID 118543059
[(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate
CID 91474888
N-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide
CID 175918337
[(2R,3S,4S,5R)-2,4-diacetamido-6-azido-5-hydroxy-1-oxohexan-3-yl] acetate
CID 175168067
[(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate
CID 141317796
(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid
CID 99723141
(3-amino-4-oxobutan-2-yl) acetate
CID 22368175
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetamido-2,5-dihydroxy-6-oxohexan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetamido-2,5-dihydroxy-6-oxohexan-3-yl] acetate (CID 101228585) is [(2R,3R,4R,5R)-4-acetamido-2,5-dihydroxy-6-oxohexan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetamido-2,5-dihydroxy-6-oxohexan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetamido-2,5-dihydroxy-6-oxohexan-3-yl] acetate is CC(=O)N[C@@H]([C@@H](OC(C)=O)[C@@H](C)O)[C@@H](O)C=O.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetamido-2,5-dihydroxy-6-oxohexan-3-yl] acetate?
The InChIKey is SSEZDXQPWMFYEY-NZENMJELSA-N. The full InChI is InChI=1S/C10H17NO6/c1-5(13)10(17-7(3)15)9(8(16)4-12)11-6(2)14/h4-5,8-10,13,16H,1-3H3,(H,11,14)/t5-,8+,9-,10+/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetamido-2,5-dihydroxy-6-oxohexan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetamido-2,5-dihydroxy-6-oxohexan-3-yl] acetate has a molecular weight of 247.25 g/mol, XLogP of -1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetamido-2,5-dihydroxy-6-oxohexan-3-yl] acetate is sourced from PubChem (CID 101228585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).