6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid

C12H23NO6 — CID 4517716

IUPAC6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1CC(O)C(O)C(O)C1CO
InChIInChI=1S/C12H23NO6/c14-7-8-11(18)12(19)9(15)6-13(8)5-3-1-2-4-10(16)17/h8-9,11-12,14-15,18-19H,1-7H2,(H,16,17)
InChIKeyKTNVTDIFZTZBJY-UHFFFAOYSA-N
MW277.32 g/mol
LogP-1.61
Rot. Bonds7

About 6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid

6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid (PubChem CID 4517716) has the molecular formula C12H23NO6 and a molecular weight of 277.32 g/mol. Its IUPAC name is 6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid
PubChem CID4517716
Molecular FormulaC12H23NO6
Molecular Weight277.32 g/mol
Exact Mass277.15
IUPAC Name6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1CC(O)C(O)C(O)C1CO
InChIInChI=1S/C12H23NO6/c14-7-8-11(18)12(19)9(15)6-13(8)5-3-1-2-4-10(16)17/h8-9,11-12,14-15,18-19H,1-7H2,(H,16,17)
InChIKeyKTNVTDIFZTZBJY-UHFFFAOYSA-N
XLogP-1.61
TPSA121.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid;hydrochloride
CID 171394490
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
(2R,3R,4S,5R)-2-(hydroxymethyl)-1-(9-methoxynonyl)piperidine-3,4,5-triol
CID 132608579
(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11816841
2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol
CID 68619981
(3R,4R,5S)-2-(hydroxymethyl)-1-(5-trimethylsilylhexyl)piperidine-3,4,5-triol
CID 173332684
1-(3-cyclohexylpropyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
CID 75273736
(2R,4R)-1-(2-ethoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 137484008
(2R,3R,4R)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 10103686
(3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
CID 71316559
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118720306
(3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol
CID 173327207

Frequently Asked Questions

What is the IUPAC name of 6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid?
The IUPAC name of 6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid (CID 4517716) is 6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid is O=C(O)CCCCCN1CC(O)C(O)C(O)C1CO.
What is the InChIKey of 6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid?
The InChIKey is KTNVTDIFZTZBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO6/c14-7-8-11(18)12(19)9(15)6-13(8)5-3-1-2-4-10(16)17/h8-9,11-12,14-15,18-19H,1-7H2,(H,16,17).
What are the key properties of 6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid?
6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid has a molecular weight of 277.32 g/mol, XLogP of -1.61, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid is sourced from PubChem (CID 4517716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).