(2S,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol

C14H29NO4 — CID 53320432

IUPAC(2S,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
SMILESCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C14H29NO4/c1-2-3-4-5-6-7-8-15-9-12(17)14(19)13(18)11(15)10-16/h11-14,16-19H,2-10H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyVGSQNAQYXKTCLP-IGQOVBAYSA-N
MW275.39 g/mol
LogP0.11
Rot. Bonds8

About (2S,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol (PubChem CID 53320432) has the molecular formula C14H29NO4 and a molecular weight of 275.39 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
PubChem CID53320432
Molecular FormulaC14H29NO4
Molecular Weight275.39 g/mol
Exact Mass275.21
IUPAC Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
SMILESCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C14H29NO4/c1-2-3-4-5-6-7-8-15-9-12(17)14(19)13(18)11(15)10-16/h11-14,16-19H,2-10H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyVGSQNAQYXKTCLP-IGQOVBAYSA-N
XLogP0.11
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-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 (2S,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol (CID 53320432) is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol is CCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO.
What is the InChIKey of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol?
The InChIKey is VGSQNAQYXKTCLP-IGQOVBAYSA-N. The full InChI is InChI=1S/C14H29NO4/c1-2-3-4-5-6-7-8-15-9-12(17)14(19)13(18)11(15)10-16/h11-14,16-19H,2-10H2,1H3/t11-,12-,13+,14+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol?
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol has a molecular weight of 275.39 g/mol, XLogP of 0.11, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol is sourced from PubChem (CID 53320432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).