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

C18H29NO5 — CID 118719898

IUPAC(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(5-phenylmethoxypentyl)piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1
InChIInChI=1S/C18H29NO5/c20-12-15-17(22)18(23)16(21)11-19(15)9-5-2-6-10-24-13-14-7-3-1-4-8-14/h1,3-4,7-8,15-18,20-23H,2,5-6,9-13H2/t15-,16-,17+,18+/m0/s1
InChIKeyJLJXOROVAFNSCP-WNRNVDISSA-N
MW339.43 g/mol
LogP0.13
Rot. Bonds9

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

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(5-phenylmethoxypentyl)piperidine-3,4,5-triol (PubChem CID 118719898) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-(5-phenylmethoxypentyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(5-phenylmethoxypentyl)piperidine-3,4,5-triol
PubChem CID118719898
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(5-phenylmethoxypentyl)piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1
InChIInChI=1S/C18H29NO5/c20-12-15-17(22)18(23)16(21)11-19(15)9-5-2-6-10-24-13-14-7-3-1-4-8-14/h1,3-4,7-8,15-18,20-23H,2,5-6,9-13H2/t15-,16-,17+,18+/m0/s1
InChIKeyJLJXOROVAFNSCP-WNRNVDISSA-N
XLogP0.13
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(5-phenylmethoxypentyl)piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-(5-phenylmethoxypentyl)piperidine-3,4,5-triol (CID 118719898) is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-(5-phenylmethoxypentyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-(5-phenylmethoxypentyl)piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-(5-phenylmethoxypentyl)piperidine-3,4,5-triol is OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-(5-phenylmethoxypentyl)piperidine-3,4,5-triol?
The InChIKey is JLJXOROVAFNSCP-WNRNVDISSA-N. The full InChI is InChI=1S/C18H29NO5/c20-12-15-17(22)18(23)16(21)11-19(15)9-5-2-6-10-24-13-14-7-3-1-4-8-14/h1,3-4,7-8,15-18,20-23H,2,5-6,9-13H2/t15-,16-,17+,18+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-(5-phenylmethoxypentyl)piperidine-3,4,5-triol?
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(5-phenylmethoxypentyl)piperidine-3,4,5-triol has a molecular weight of 339.43 g/mol, XLogP of 0.13, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-(5-phenylmethoxypentyl)piperidine-3,4,5-triol is sourced from PubChem (CID 118719898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).