(2R,3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C12H21NO4 — CID 71300562

IUPAC(2R,3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESC/C=C/C=C/CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C12H21NO4/c1-2-3-4-5-6-13-7-10(15)12(17)11(16)9(13)8-14/h2-5,9-12,14-17H,6-8H2,1H3/b3-2+,5-4+/t9-,10+,11-,12-/m1/s1
InChIKeyYRFCEEWIXYBDJU-DXQHKYRCSA-N
MW243.30 g/mol
LogP-1.12
Rot. Bonds4

About (2R,3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 71300562) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID71300562
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2R,3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESC/C=C/C=C/CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C12H21NO4/c1-2-3-4-5-6-13-7-10(15)12(17)11(16)9(13)8-14/h2-5,9-12,14-17H,6-8H2,1H3/b3-2+,5-4+/t9-,10+,11-,12-/m1/s1
InChIKeyYRFCEEWIXYBDJU-DXQHKYRCSA-N
XLogP-1.12
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 71300562) is (2R,3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is C/C=C/C=C/CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2R,3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is YRFCEEWIXYBDJU-DXQHKYRCSA-N. The full InChI is InChI=1S/C12H21NO4/c1-2-3-4-5-6-13-7-10(15)12(17)11(16)9(13)8-14/h2-5,9-12,14-17H,6-8H2,1H3/b3-2+,5-4+/t9-,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 243.30 g/mol, XLogP of -1.12, 4 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-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 71300562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).