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

C14H29NO5 — CID 11952073

IUPAC(2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCCCCCOCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C14H29NO5/c1-2-3-4-5-7-20-8-6-15-9-12(17)14(19)13(18)11(15)10-16/h11-14,16-19H,2-10H2,1H3/t11-,12+,13-,14-/m1/s1
InChIKeyMQPXLQDATIGLLY-XJFOESAGSA-N
MW291.39 g/mol
LogP-0.66
Rot. Bonds9

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

(2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 11952073) has the molecular formula C14H29NO5 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID11952073
Molecular FormulaC14H29NO5
Molecular Weight291.39 g/mol
Exact Mass291.20
IUPAC Name(2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCCCCCOCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C14H29NO5/c1-2-3-4-5-7-20-8-6-15-9-12(17)14(19)13(18)11(15)10-16/h11-14,16-19H,2-10H2,1H3/t11-,12+,13-,14-/m1/s1
InChIKeyMQPXLQDATIGLLY-XJFOESAGSA-N
XLogP-0.66
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 5-0.66
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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Related Compounds

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(6-propoxyhexyl)piperidine-3,4,5-triol
CID 95162773
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
CID 173374212
(2R,4R)-1-(2-ethoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 137484008
(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11816841
(2R,3R,4S,5R)-2-(hydroxymethyl)-1-(9-methoxynonyl)piperidine-3,4,5-triol
CID 132608579
(2R,3R,4R,5S)-1-(cyclopentylmethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-(cyclopropylmethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 161445653
(2S,3S,4S,5S)-2-(hydroxymethyl)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2S,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-3,4,5-triol
CID 174159889
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-3,4,5-triol
CID 169082941
(2R,3R,4R,5S)-1-(1-deuteriobutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 54367336
2-(hydroxymethyl)-1-(2-sulfanyloxyethyl)piperidine-3,4,5-triol
CID 123186070
(3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol
CID 173327207

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 11952073) is (2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol is CCCCCCOCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is MQPXLQDATIGLLY-XJFOESAGSA-N. The full InChI is InChI=1S/C14H29NO5/c1-2-3-4-5-7-20-8-6-15-9-12(17)14(19)13(18)11(15)10-16/h11-14,16-19H,2-10H2,1H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 291.39 g/mol, XLogP of -0.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 11952073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).