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

C12H21NO4 — CID 139598074

IUPAC(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)C1CO
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+/m0/s1
InChIKeyYRFCEEWIXYBDJU-RWPQLMKOSA-N
MW243.30 g/mol
LogP-1.12
Rot. Bonds4

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

(3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 139598074) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID139598074
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(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)C1CO
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+/m0/s1
InChIKeyYRFCEEWIXYBDJU-RWPQLMKOSA-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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Related Compounds

(2R,3R,4R,5S)-2-Hydroxymethyl-1-((E)-3-trimethylsilanyl-allyl)-piperidine-3,4,5-triol
CID 10039088
(2R,3R,4R,5S)-1-[(E)-3-(tert-Butyl-dimethyl-silanyl)-allyl]-2-hydroxymethyl-piperidine-3,4,5-triol
CID 44346057
(2R,3R,4R,5S)-2-Hydroxymethyl-1-((Z)-3-trimethylsilanyl-allyl)-piperidine-3,4,5-triol
CID 44346058
(2R,3R,4R)-2-(hydroxymethyl)-1-(3-methylbut-2-enyl)piperidine-3,4-diol
CID 118986928
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(Z)-non-6-enyl]piperidine-3,4,5-triol
CID 60170434
(E,E)-1,5-Dideoxy-1,5-(hexa-2,4-dien-1-ylimino)-D-glucitol
CID 71300562
1-Hexa-2,4-dienyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 91980326
2-(Hydroxymethyl)-1-prop-2-enylpiperidine-3,4,5-triol
CID 12852785
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(E)-4-trimethylsilylbut-2-enyl]piperidine-3,4,5-triol
CID 15221168
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(Z)-4-trimethylsilylbut-2-enyl]piperidine-3,4,5-triol
CID 15221169
(2S,3R,4S,5S)-1-(1-deuterioprop-2-enyl)-2-[(1R)-1,3-dihydroxypropyl]piperidine-3,4,5-triol
CID 22821488
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(3-trimethylsilylprop-2-enyl)piperidine-3,4,5-triol
CID 53643936

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 139598074) is (3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (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)C1CO.
What is the InChIKey of (3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is YRFCEEWIXYBDJU-RWPQLMKOSA-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+/m0/s1.
What are the key properties of (3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(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 (3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 139598074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).