1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol

C13H27NO5 — CID 75151866

IUPAC1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCCCCCN1C(CO)C(O)C(O)C(O)C1CO
InChIInChI=1S/C13H27NO5/c1-2-3-4-5-6-14-9(7-15)11(17)13(19)12(18)10(14)8-16/h9-13,15-19H,2-8H2,1H3
InChIKeyFRSCBFYZDMYTCV-UHFFFAOYSA-N
MW277.36 g/mol
LogP-1.31
Rot. Bonds7

About 1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol

1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 75151866) has the molecular formula C13H27NO5 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID75151866
Molecular FormulaC13H27NO5
Molecular Weight277.36 g/mol
Exact Mass277.19
IUPAC Name1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCCCCCN1C(CO)C(O)C(O)C(O)C1CO
InChIInChI=1S/C13H27NO5/c1-2-3-4-5-6-14-9(7-15)11(17)13(19)12(18)10(14)8-16/h9-13,15-19H,2-8H2,1H3
InChIKeyFRSCBFYZDMYTCV-UHFFFAOYSA-N
XLogP-1.31
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 5-1.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5S)-2,5-bis(hydroxymethyl)-1-nonylpyrrolidine-3,4-diol
CID 46200068
(2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol
CID 10364555
(2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
CID 10586706
1-butyl-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol
CID 75069816
[1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate
CID 57360024
(2R,3R,4S,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)-N-pentylpyrrolidine-2-carboxamide
CID 71485920
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
(3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol
CID 173327207
(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
CID 173374212
(2R,3R,4R)-2-(hydroxymethyl)-1-octylpiperidine-3,4-diol
CID 15946960
1-heptyl-2-(hydroxymethyl)piperidine-3,4-diol
CID 123705169
(2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11952073

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of 1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol (CID 75151866) is 1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for 1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for 1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol is CCCCCCN1C(CO)C(O)C(O)C(O)C1CO.
What is the InChIKey of 1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is FRSCBFYZDMYTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO5/c1-2-3-4-5-6-14-9(7-15)11(17)13(19)12(18)10(14)8-16/h9-13,15-19H,2-8H2,1H3.
What are the key properties of 1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol?
1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 277.36 g/mol, XLogP of -1.31, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 75151866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).