2,3,4,5-tetrahydroxy-6-oxohexanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C14H25NO13 — CID 174993294

IUPAC2,3,4,5-tetrahydroxy-6-oxohexanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.O=CC(O)C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C8H15NO6.C6H10O7/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;7-1-2(8)3(9)4(10)5(11)6(12)13/h4-8,10,12-14H,2H2,1H3,(H,9,11);1-5,8-11H,(H,12,13)/t4-,5-,6+,7-,8?;/m1./s1
InChIKeyHPYYIBPNNXXEAA-DBKUKYHUSA-N
MW415.35 g/mol
LogP-6.36
Rot. Bonds7

About 2,3,4,5-tetrahydroxy-6-oxohexanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

2,3,4,5-tetrahydroxy-6-oxohexanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 174993294) has the molecular formula C14H25NO13 and a molecular weight of 415.35 g/mol. Its IUPAC name is 2,3,4,5-tetrahydroxy-6-oxohexanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound Name2,3,4,5-tetrahydroxy-6-oxohexanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID174993294
Molecular FormulaC14H25NO13
Molecular Weight415.35 g/mol
Exact Mass415.13
IUPAC Name2,3,4,5-tetrahydroxy-6-oxohexanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.O=CC(O)C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C8H15NO6.C6H10O7/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;7-1-2(8)3(9)4(10)5(11)6(12)13/h4-8,10,12-14H,2H2,1H3,(H,9,11);1-5,8-11H,(H,12,13)/t4-,5-,6+,7-,8?;/m1./s1
InChIKeyHPYYIBPNNXXEAA-DBKUKYHUSA-N
XLogP-6.36
TPSA254.54 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500415.35
LogP ≤ 5-6.36
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158802071
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 87290194
molecular hydrogen;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158718880
ethene;N-[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 157487416
N-[(2R,3S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]acetamide
CID 131118562
(2S,3R)-2-amino-3-hydroxybutanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 159919167
sulfuric acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 138697730
phosphoric acid;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 135349447

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydroxy-6-oxohexanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of 2,3,4,5-tetrahydroxy-6-oxohexanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 174993294) is 2,3,4,5-tetrahydroxy-6-oxohexanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for 2,3,4,5-tetrahydroxy-6-oxohexanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for 2,3,4,5-tetrahydroxy-6-oxohexanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.O=CC(O)C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3,4,5-tetrahydroxy-6-oxohexanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is HPYYIBPNNXXEAA-DBKUKYHUSA-N. The full InChI is InChI=1S/C8H15NO6.C6H10O7/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;7-1-2(8)3(9)4(10)5(11)6(12)13/h4-8,10,12-14H,2H2,1H3,(H,9,11);1-5,8-11H,(H,12,13)/t4-,5-,6+,7-,8?;/m1./s1.
What are the key properties of 2,3,4,5-tetrahydroxy-6-oxohexanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
2,3,4,5-tetrahydroxy-6-oxohexanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 415.35 g/mol, XLogP of -6.36, 7 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydroxy-6-oxohexanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 174993294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).