(2R,3S,4R,5R,6R)-2-hexyl-6-(hydroxymethyl)piperidine-3,4,5-triol

C12H25NO4 — CID 23647981

IUPAC(2R,3S,4R,5R,6R)-2-hexyl-6-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H25NO4/c1-2-3-4-5-6-8-10(15)12(17)11(16)9(7-14)13-8/h8-17H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyCNCWFVJLRHKDJX-RMPHRYRLSA-N
MW247.33 g/mol
LogP-0.63
Rot. Bonds6

About (2R,3S,4R,5R,6R)-2-hexyl-6-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3S,4R,5R,6R)-2-hexyl-6-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 23647981) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-2-hexyl-6-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-2-hexyl-6-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID23647981
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Name(2R,3S,4R,5R,6R)-2-hexyl-6-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H25NO4/c1-2-3-4-5-6-8-10(15)12(17)11(16)9(7-14)13-8/h8-17H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyCNCWFVJLRHKDJX-RMPHRYRLSA-N
XLogP-0.63
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 5-0.63
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-2-hexyl-6-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6R)-2-hexyl-6-(hydroxymethyl)piperidine-3,4,5-triol (CID 23647981) is (2R,3S,4R,5R,6R)-2-hexyl-6-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6R)-2-hexyl-6-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6R)-2-hexyl-6-(hydroxymethyl)piperidine-3,4,5-triol is CCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6R)-2-hexyl-6-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is CNCWFVJLRHKDJX-RMPHRYRLSA-N. The full InChI is InChI=1S/C12H25NO4/c1-2-3-4-5-6-8-10(15)12(17)11(16)9(7-14)13-8/h8-17H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-2-hexyl-6-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3S,4R,5R,6R)-2-hexyl-6-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 247.33 g/mol, XLogP of -0.63, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-2-hexyl-6-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 23647981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).