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

C12H25NO3 — CID 73291920

IUPAC(2R,3R,4R,5R,6S)-2-hexyl-6-methylpiperidine-3,4,5-triol
SMILESCCCCCC[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H25NO3/c1-3-4-5-6-7-9-11(15)12(16)10(14)8(2)13-9/h8-16H,3-7H2,1-2H3/t8-,9+,10+,11+,12+/m0/s1
InChIKeyHSOPYIWJVCVZBS-VSSNEEPJSA-N
MW231.34 g/mol
LogP0.40
Rot. Bonds5

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

(2R,3R,4R,5R,6S)-2-hexyl-6-methylpiperidine-3,4,5-triol (PubChem CID 73291920) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-hexyl-6-methylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-hexyl-6-methylpiperidine-3,4,5-triol
PubChem CID73291920
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name(2R,3R,4R,5R,6S)-2-hexyl-6-methylpiperidine-3,4,5-triol
SMILESCCCCCC[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H25NO3/c1-3-4-5-6-7-9-11(15)12(16)10(14)8(2)13-9/h8-16H,3-7H2,1-2H3/t8-,9+,10+,11+,12+/m0/s1
InChIKeyHSOPYIWJVCVZBS-VSSNEEPJSA-N
XLogP0.40
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,6S)-2-hexyl-6-methylpiperidine-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-hexyl-6-methylpiperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-hexyl-6-methylpiperidine-3,4,5-triol (CID 73291920) is (2R,3R,4R,5R,6S)-2-hexyl-6-methylpiperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-hexyl-6-methylpiperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-hexyl-6-methylpiperidine-3,4,5-triol is CCCCCC[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-hexyl-6-methylpiperidine-3,4,5-triol?
The InChIKey is HSOPYIWJVCVZBS-VSSNEEPJSA-N. The full InChI is InChI=1S/C12H25NO3/c1-3-4-5-6-7-9-11(15)12(16)10(14)8(2)13-9/h8-16H,3-7H2,1-2H3/t8-,9+,10+,11+,12+/m0/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-hexyl-6-methylpiperidine-3,4,5-triol?
(2R,3R,4R,5R,6S)-2-hexyl-6-methylpiperidine-3,4,5-triol has a molecular weight of 231.34 g/mol, XLogP of 0.40, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-hexyl-6-methylpiperidine-3,4,5-triol is sourced from PubChem (CID 73291920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).