(2R,3R,4R,5S)-1-(7-ethyl-7-hydroxynonyl)-2-(hydroxymethyl)piperidine-3,4,5-triol

C17H35NO5 — CID 51031020

IUPAC(2R,3R,4R,5S)-1-(7-ethyl-7-hydroxynonyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCC(O)(CC)CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C17H35NO5/c1-3-17(23,4-2)9-7-5-6-8-10-18-11-14(20)16(22)15(21)13(18)12-19/h13-16,19-23H,3-12H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKeyVLVMPUBHMJVGPH-QKPAOTATSA-N
MW333.47 g/mol
LogP0.25
Rot. Bonds10

About (2R,3R,4R,5S)-1-(7-ethyl-7-hydroxynonyl)-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-(7-ethyl-7-hydroxynonyl)-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 51031020) has the molecular formula C17H35NO5 and a molecular weight of 333.47 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-(7-ethyl-7-hydroxynonyl)-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-(7-ethyl-7-hydroxynonyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID51031020
Molecular FormulaC17H35NO5
Molecular Weight333.47 g/mol
Exact Mass333.25
IUPAC Name(2R,3R,4R,5S)-1-(7-ethyl-7-hydroxynonyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCC(O)(CC)CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C17H35NO5/c1-3-17(23,4-2)9-7-5-6-8-10-18-11-14(20)16(22)15(21)13(18)12-19/h13-16,19-23H,3-12H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKeyVLVMPUBHMJVGPH-QKPAOTATSA-N
XLogP0.25
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-1-(7-ethyl-7-hydroxynonyl)-2-(hydroxymethyl)piperidine-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,5S)-1-(7-ethyl-7-hydroxynonyl)-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-(7-ethyl-7-hydroxynonyl)-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 51031020) is (2R,3R,4R,5S)-1-(7-ethyl-7-hydroxynonyl)-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-(7-ethyl-7-hydroxynonyl)-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-(7-ethyl-7-hydroxynonyl)-2-(hydroxymethyl)piperidine-3,4,5-triol is CCC(O)(CC)CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2R,3R,4R,5S)-1-(7-ethyl-7-hydroxynonyl)-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is VLVMPUBHMJVGPH-QKPAOTATSA-N. The full InChI is InChI=1S/C17H35NO5/c1-3-17(23,4-2)9-7-5-6-8-10-18-11-14(20)16(22)15(21)13(18)12-19/h13-16,19-23H,3-12H2,1-2H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-(7-ethyl-7-hydroxynonyl)-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-(7-ethyl-7-hydroxynonyl)-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 333.47 g/mol, XLogP of 0.25, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-(7-ethyl-7-hydroxynonyl)-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 51031020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).