(2S,3R,4R,5S)-2-hexyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride

C12H26ClNO4 — CID 164609572

IUPAC(2S,3R,4R,5S)-2-hexyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
SMILESCCCCCC[C@@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIInChI=1S/C12H25NO4.ClH/c1-2-3-4-5-6-12(8-14)11(17)10(16)9(15)7-13-12;/h9-11,13-17H,2-8H2,1H3;1H/t9-,10+,11-,12-;/m0./s1
InChIKeyWVMDBISTNBNDSL-WWYGBNOYSA-N
MW283.80 g/mol
LogP-0.20
Rot. Bonds6

About (2S,3R,4R,5S)-2-hexyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride

(2S,3R,4R,5S)-2-hexyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride (PubChem CID 164609572) has the molecular formula C12H26ClNO4 and a molecular weight of 283.80 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-hexyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-hexyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
PubChem CID164609572
Molecular FormulaC12H26ClNO4
Molecular Weight283.80 g/mol
Exact Mass283.16
IUPAC Name(2S,3R,4R,5S)-2-hexyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
SMILESCCCCCC[C@@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIInChI=1S/C12H25NO4.ClH/c1-2-3-4-5-6-12(8-14)11(17)10(16)9(15)7-13-12;/h9-11,13-17H,2-8H2,1H3;1H/t9-,10+,11-,12-;/m0./s1
InChIKeyWVMDBISTNBNDSL-WWYGBNOYSA-N
XLogP-0.20
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5S)-2-(hydroxymethyl)-2-nonylpiperidine-3,4,5-triol;hydrochloride
CID 164628094
(2R,3R,4R,5S)-2-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 164611552
(2R,3R,4R,5S)-2-(hydroxymethyl)-2-(3-phenylpropyl)piperidine-3,4,5-triol
CID 166524489
(2-heptadecylimidazolidin-2-yl)methanol
CID 141387929
(2R,3R,4S,5R)-2-pentyloxane-2,3,4,5-tetrol
CID 70508111
(1S,5R)-5-(hydroxymethyl)-5-nonylcyclopent-2-en-1-ol
CID 10657705
(2R,3S,4R,5S)-2-dodecoxy-2-(hydroxymethyl)oxane-3,4,5-triol
CID 101009512
(3R,4S,5R,6R)-5-(hydroxymethyl)-6-octylpiperidine-3,4-diol
CID 122657807
6-heptyl-5-(hydroxymethyl)piperidine-3,4-diol
CID 72785115
cis-(1R,2S)-2-methyl-2-nonylcyclopropan-1-ol
CID 102123339
(3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol
CID 139609663
heptane;phosphane;trihydrochloride
CID 175501735

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-hexyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride?
The IUPAC name of (2S,3R,4R,5S)-2-hexyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride (CID 164609572) is (2S,3R,4R,5S)-2-hexyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride.
What is the SMILES notation for (2S,3R,4R,5S)-2-hexyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride?
The canonical SMILES for (2S,3R,4R,5S)-2-hexyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride is CCCCCC[C@@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl.
What is the InChIKey of (2S,3R,4R,5S)-2-hexyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride?
The InChIKey is WVMDBISTNBNDSL-WWYGBNOYSA-N. The full InChI is InChI=1S/C12H25NO4.ClH/c1-2-3-4-5-6-12(8-14)11(17)10(16)9(15)7-13-12;/h9-11,13-17H,2-8H2,1H3;1H/t9-,10+,11-,12-;/m0./s1.
What are the key properties of (2S,3R,4R,5S)-2-hexyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride?
(2S,3R,4R,5S)-2-hexyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride has a molecular weight of 283.80 g/mol, XLogP of -0.20, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-hexyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride is sourced from PubChem (CID 164609572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).