(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol

C20H33NO5 — CID 166625089

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol
SMILESCOCCc1ccc(CCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIInChI=1S/C20H33NO5/c1-26-12-10-16-8-6-15(7-9-16)5-3-2-4-11-21-13-18(23)20(25)19(24)17(21)14-22/h6-9,17-20,22-25H,2-5,10-14H2,1H3/t17-,18+,19-,20-/m1/s1
InChIKeyGOQWFJVPBWGABY-IYWMVGAKSA-N
MW367.49 g/mol
LogP0.35
Rot. Bonds10

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol (PubChem CID 166625089) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol
PubChem CID166625089
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol
SMILESCOCCc1ccc(CCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIInChI=1S/C20H33NO5/c1-26-12-10-16-8-6-15(7-9-16)5-3-2-4-11-21-13-18(23)20(25)19(24)17(21)14-22/h6-9,17-20,22-25H,2-5,10-14H2,1H3/t17-,18+,19-,20-/m1/s1
InChIKeyGOQWFJVPBWGABY-IYWMVGAKSA-N
XLogP0.35
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 50.35
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

(2R,3R,4S,5R)-2-(hydroxymethyl)-1-(9-methoxynonyl)piperidine-3,4,5-triol
CID 132608579
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 118719902
(2S,3R,4R,5S)-1-[2-(4-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039654
(3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 46780261
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(6-propoxyhexyl)piperidine-3,4,5-triol
CID 95162773
(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11816841
(2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118411139
6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid
CID 4517716
2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol
CID 68619981
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118719917
N-[4-[3-[4,5-dihydroxy-2-(hydroxymethyl)-3-methylpiperidin-1-yl]propyl]phenyl]-2,2-dimethylpropanamide
CID 123147654

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol (CID 166625089) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol is COCCc1ccc(CCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol?
The InChIKey is GOQWFJVPBWGABY-IYWMVGAKSA-N. The full InChI is InChI=1S/C20H33NO5/c1-26-12-10-16-8-6-15(7-9-16)5-3-2-4-11-21-13-18(23)20(25)19(24)17(21)14-22/h6-9,17-20,22-25H,2-5,10-14H2,1H3/t17-,18+,19-,20-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol has a molecular weight of 367.49 g/mol, XLogP of 0.35, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol is sourced from PubChem (CID 166625089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).