(3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one

C6H13NO5 — CID 88612137

IUPAC(3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one
SMILESCC(=O)[C@@H](ON)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO5/c1-3(9)6(12-7)5(11)4(10)2-8/h4-6,8,10-11H,2,7H2,1H3/t4-,5-,6-/m1/s1
InChIKeyYGLVCBNDPZAVTM-HSUXUTPPSA-N
MW179.17 g/mol
LogP-2.45
Rot. Bonds5

About (3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one

(3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one (PubChem CID 88612137) has the molecular formula C6H13NO5 and a molecular weight of 179.17 g/mol. Its IUPAC name is (3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one
PubChem CID88612137
Molecular FormulaC6H13NO5
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name(3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one
SMILESCC(=O)[C@@H](ON)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO5/c1-3(9)6(12-7)5(11)4(10)2-8/h4-6,8,10-11H,2,7H2,1H3/t4-,5-,6-/m1/s1
InChIKeyYGLVCBNDPZAVTM-HSUXUTPPSA-N
XLogP-2.45
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 5-2.45
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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Related Compounds

(3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one
CID 21307661
(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxyheptan-2-one
CID 22797763
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
ethyl (2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoate
CID 118665846
[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409
3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251
(2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate
CID 87566945

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one?
The IUPAC name of (3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one (CID 88612137) is (3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one?
The canonical SMILES for (3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one is CC(=O)[C@@H](ON)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one?
The InChIKey is YGLVCBNDPZAVTM-HSUXUTPPSA-N. The full InChI is InChI=1S/C6H13NO5/c1-3(9)6(12-7)5(11)4(10)2-8/h4-6,8,10-11H,2,7H2,1H3/t4-,5-,6-/m1/s1.
What are the key properties of (3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one?
(3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one has a molecular weight of 179.17 g/mol, XLogP of -2.45, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one is sourced from PubChem (CID 88612137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).