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

C25H35NO5 — CID 118719902

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
SMILESCc1ccc(-c2ccc(COCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc1
InChIInChI=1S/C25H35NO5/c1-18-5-9-20(10-6-18)21-11-7-19(8-12-21)17-31-14-4-2-3-13-26-15-23(28)25(30)24(29)22(26)16-27/h5-12,22-25,27-30H,2-4,13-17H2,1H3/t22-,23+,24-,25-/m1/s1
InChIKeyYMWWYTOTURKGDE-ZFFYZDHPSA-N
MW429.56 g/mol
LogP2.11
Rot. Bonds10

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol (PubChem CID 118719902) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
PubChem CID118719902
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
SMILESCc1ccc(-c2ccc(COCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc1
InChIInChI=1S/C25H35NO5/c1-18-5-9-20(10-6-18)21-11-7-19(8-12-21)17-31-14-4-2-3-13-26-15-23(28)25(30)24(29)22(26)16-27/h5-12,22-25,27-30H,2-4,13-17H2,1H3/t22-,23+,24-,25-/m1/s1
InChIKeyYMWWYTOTURKGDE-ZFFYZDHPSA-N
XLogP2.11
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol (CID 118719902) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol is Cc1ccc(-c2ccc(COCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol?
The InChIKey is YMWWYTOTURKGDE-ZFFYZDHPSA-N. The full InChI is InChI=1S/C25H35NO5/c1-18-5-9-20(10-6-18)21-11-7-19(8-12-21)17-31-14-4-2-3-13-26-15-23(28)25(30)24(29)22(26)16-27/h5-12,22-25,27-30H,2-4,13-17H2,1H3/t22-,23+,24-,25-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol has a molecular weight of 429.56 g/mol, XLogP of 2.11, 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-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol is sourced from PubChem (CID 118719902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).