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

C12H24ClNO6 — CID 171394490

IUPAC6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C12H23NO6.ClH/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);1H/t8-,9-,11-,12-;/m1./s1
InChIKeySNTKUWCUWXPJLB-WFEFASIESA-N
MW313.78 g/mol
LogP-1.19
Rot. Bonds7

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

6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid;hydrochloride (PubChem CID 171394490) has the molecular formula C12H24ClNO6 and a molecular weight of 313.78 g/mol. Its IUPAC name is 6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid;hydrochloride
PubChem CID171394490
Molecular FormulaC12H24ClNO6
Molecular Weight313.78 g/mol
Exact Mass313.13
IUPAC Name6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C12H23NO6.ClH/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);1H/t8-,9-,11-,12-;/m1./s1
InChIKeySNTKUWCUWXPJLB-WFEFASIESA-N
XLogP-1.19
TPSA121.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid;hydrochloride with MolForge

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Related Compounds

6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid
CID 4517716
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
1-(3-cyclohexylpropyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
CID 75273736
(3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
CID 71316559
(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,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol
CID 173327207
(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid
CID 11707038
(2S,3S)-3-hydroxypiperidine-2-carboxylic acid;3-hydroxypiperidine-2-carboxylic acid;2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]acetic acid;2-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]acetic acid;3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propanoic acid;(2S,3R,4R,5S)-3,4,5-trihydroxypiperidine-2-carboxylic acid;3,4,5-trihydroxypiperidine-2-carboxylic acid
CID 158628915

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid;hydrochloride?
The IUPAC name of 6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid;hydrochloride (CID 171394490) is 6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid;hydrochloride.
What is the SMILES notation for 6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid;hydrochloride?
The canonical SMILES for 6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid;hydrochloride is Cl.O=C(O)CCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of 6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid;hydrochloride?
The InChIKey is SNTKUWCUWXPJLB-WFEFASIESA-N. The full InChI is InChI=1S/C12H23NO6.ClH/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);1H/t8-,9-,11-,12-;/m1./s1.
What are the key properties of 6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid;hydrochloride?
6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid;hydrochloride has a molecular weight of 313.78 g/mol, XLogP of -1.19, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid;hydrochloride is sourced from PubChem (CID 171394490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).