(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-octylpiperidine-3,4,5-triol

C14H29NO4 — CID 23647982

IUPAC(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-octylpiperidine-3,4,5-triol
SMILESCCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H29NO4/c1-2-3-4-5-6-7-8-10-12(17)14(19)13(18)11(9-16)15-10/h10-19H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyIIHXPVAHXKBRBL-RKQHYHRCSA-N
MW275.39 g/mol
LogP0.15
Rot. Bonds8

About (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-octylpiperidine-3,4,5-triol

(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-octylpiperidine-3,4,5-triol (PubChem CID 23647982) has the molecular formula C14H29NO4 and a molecular weight of 275.39 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-octylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-octylpiperidine-3,4,5-triol
PubChem CID23647982
Molecular FormulaC14H29NO4
Molecular Weight275.39 g/mol
Exact Mass275.21
IUPAC Name(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-octylpiperidine-3,4,5-triol
SMILESCCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H29NO4/c1-2-3-4-5-6-7-8-10-12(17)14(19)13(18)11(9-16)15-10/h10-19H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyIIHXPVAHXKBRBL-RKQHYHRCSA-N
XLogP0.15
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 50.15
H-Bond Donors ≤ 55
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,6R)-2-(hydroxymethyl)-6-octylpiperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-octylpiperidine-3,4,5-triol (CID 23647982) is (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-octylpiperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-octylpiperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-octylpiperidine-3,4,5-triol is CCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-octylpiperidine-3,4,5-triol?
The InChIKey is IIHXPVAHXKBRBL-RKQHYHRCSA-N. The full InChI is InChI=1S/C14H29NO4/c1-2-3-4-5-6-7-8-10-12(17)14(19)13(18)11(9-16)15-10/h10-19H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-octylpiperidine-3,4,5-triol?
(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-octylpiperidine-3,4,5-triol has a molecular weight of 275.39 g/mol, XLogP of 0.15, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-octylpiperidine-3,4,5-triol is sourced from PubChem (CID 23647982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).