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

C15H31NO4 — CID 25010362

IUPAC(2S,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol
SMILESCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13-,14+,15+/m0/s1
InChIKeyFTSCEGKYKXESFF-BYNSBNAKSA-N
MW289.42 g/mol
LogP0.50
Rot. Bonds9

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

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol (PubChem CID 25010362) has the molecular formula C15H31NO4 and a molecular weight of 289.42 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol
PubChem CID25010362
Molecular FormulaC15H31NO4
Molecular Weight289.42 g/mol
Exact Mass289.23
IUPAC Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol
SMILESCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13-,14+,15+/m0/s1
InChIKeyFTSCEGKYKXESFF-BYNSBNAKSA-N
XLogP0.50
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 50.50
H-Bond Donors ≤ 54
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 (2S,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol (CID 25010362) is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol is CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO.
What is the InChIKey of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol?
The InChIKey is FTSCEGKYKXESFF-BYNSBNAKSA-N. The full InChI is InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13-,14+,15+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol?
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol has a molecular weight of 289.42 g/mol, XLogP of 0.50, 9 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-nonylpiperidine-3,4,5-triol is sourced from PubChem (CID 25010362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).