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

C14H29NO3 — CID 122657807

IUPAC(3R,4S,5R,6R)-5-(hydroxymethyl)-6-octylpiperidine-3,4-diol
SMILESCCCCCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
InChIInChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-12-11(10-16)14(18)13(17)9-15-12/h11-18H,2-10H2,1H3/t11-,12+,13+,14-/m0/s1
InChIKeyHZOYGDVPRIEDQE-DGAVXFQQSA-N
MW259.39 g/mol
LogP1.04
Rot. Bonds8

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

(3R,4S,5R,6R)-5-(hydroxymethyl)-6-octylpiperidine-3,4-diol (PubChem CID 122657807) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is (3R,4S,5R,6R)-5-(hydroxymethyl)-6-octylpiperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-5-(hydroxymethyl)-6-octylpiperidine-3,4-diol
PubChem CID122657807
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Name(3R,4S,5R,6R)-5-(hydroxymethyl)-6-octylpiperidine-3,4-diol
SMILESCCCCCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
InChIInChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-12-11(10-16)14(18)13(17)9-15-12/h11-18H,2-10H2,1H3/t11-,12+,13+,14-/m0/s1
InChIKeyHZOYGDVPRIEDQE-DGAVXFQQSA-N
XLogP1.04
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-heptyl-5-(hydroxymethyl)piperidine-3,4-diol
CID 72785115
(3R,4S,5R,6S)-6-ethyl-5-(hydroxymethyl)piperidine-3,4-diol
CID 154572787
(2R,3R,4R)-2-(5-hydroxypentyl)pyrrolidine-3,4-diol
CID 45380291
4-amino-2-tetradecylpyrrolidin-3-ol
CID 75576772
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol
CID 53316565
[(3aR,6R,7R,7aR)-2,2-dimethyl-6-pentyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl]methanol
CID 122657809
(2R,4R,5R)-2-propylpiperidine-3,4,5-triol
CID 89224432
(2S,3R,4R)-2-(2-hydroxyethyl)pyrrolidine-3,4-diol
CID 11286549
(2R,3S,4R,5S)-2-(2-hydroxyethyl)piperidine-3,4,5-triol
CID 11171290
(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol chloride
CID 51371170
(2R,4R)-2-(hydroxymethyl)piperidine-3,4,5-triol;(3S,4S)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157357410
(2R,3S,4S,5R)-2-[(2R)-3-hexoxy-2-hydroxypropyl]piperidine-3,4,5-triol
CID 72702304

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-5-(hydroxymethyl)-6-octylpiperidine-3,4-diol?
The IUPAC name of (3R,4S,5R,6R)-5-(hydroxymethyl)-6-octylpiperidine-3,4-diol (CID 122657807) is (3R,4S,5R,6R)-5-(hydroxymethyl)-6-octylpiperidine-3,4-diol.
What is the SMILES notation for (3R,4S,5R,6R)-5-(hydroxymethyl)-6-octylpiperidine-3,4-diol?
The canonical SMILES for (3R,4S,5R,6R)-5-(hydroxymethyl)-6-octylpiperidine-3,4-diol is CCCCCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO.
What is the InChIKey of (3R,4S,5R,6R)-5-(hydroxymethyl)-6-octylpiperidine-3,4-diol?
The InChIKey is HZOYGDVPRIEDQE-DGAVXFQQSA-N. The full InChI is InChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-12-11(10-16)14(18)13(17)9-15-12/h11-18H,2-10H2,1H3/t11-,12+,13+,14-/m0/s1.
What are the key properties of (3R,4S,5R,6R)-5-(hydroxymethyl)-6-octylpiperidine-3,4-diol?
(3R,4S,5R,6R)-5-(hydroxymethyl)-6-octylpiperidine-3,4-diol has a molecular weight of 259.39 g/mol, XLogP of 1.04, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-5-(hydroxymethyl)-6-octylpiperidine-3,4-diol is sourced from PubChem (CID 122657807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).