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

C16H31NO4 — CID 503977

IUPAC(2R,3R,4R,5S)-1-(4-cyclohexylbutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCC1CCCCC1
InChIInChI=1S/C16H31NO4/c18-11-13-15(20)16(21)14(19)10-17(13)9-5-4-8-12-6-2-1-3-7-12/h12-16,18-21H,1-11H2/t13-,14+,15-,16-/m1/s1
InChIKeyLDQVGLDWEACVHM-QKPAOTATSA-N
MW301.43 g/mol
LogP0.50
Rot. Bonds6

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

(2R,3R,4R,5S)-1-(4-cyclohexylbutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 503977) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-(4-cyclohexylbutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-(4-cyclohexylbutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID503977
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name(2R,3R,4R,5S)-1-(4-cyclohexylbutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCC1CCCCC1
InChIInChI=1S/C16H31NO4/c18-11-13-15(20)16(21)14(19)10-17(13)9-5-4-8-12-6-2-1-3-7-12/h12-16,18-21H,1-11H2/t13-,14+,15-,16-/m1/s1
InChIKeyLDQVGLDWEACVHM-QKPAOTATSA-N
XLogP0.50
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
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 (2R,3R,4R,5S)-1-(4-cyclohexylbutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-(4-cyclohexylbutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 503977) is (2R,3R,4R,5S)-1-(4-cyclohexylbutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-(4-cyclohexylbutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-(4-cyclohexylbutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCC1CCCCC1.
What is the InChIKey of (2R,3R,4R,5S)-1-(4-cyclohexylbutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is LDQVGLDWEACVHM-QKPAOTATSA-N. The full InChI is InChI=1S/C16H31NO4/c18-11-13-15(20)16(21)14(19)10-17(13)9-5-4-8-12-6-2-1-3-7-12/h12-16,18-21H,1-11H2/t13-,14+,15-,16-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-(4-cyclohexylbutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-(4-cyclohexylbutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 301.43 g/mol, XLogP of 0.50, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-(4-cyclohexylbutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 503977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).