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

C25H35NO6 — CID 118411135

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(2-methoxyphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
SMILESCOc1ccccc1-c1ccc(COCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIInChI=1S/C25H35NO6/c1-31-23-8-4-3-7-20(23)19-11-9-18(10-12-19)17-32-14-6-2-5-13-26-15-22(28)25(30)24(29)21(26)16-27/h3-4,7-12,21-22,24-25,27-30H,2,5-6,13-17H2,1H3/t21-,22+,24-,25-/m1/s1
InChIKeyXEZREDYRCTYQGC-PEISPCAHSA-N
MW445.56 g/mol
LogP1.81
Rot. Bonds11

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(2-methoxyphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol (PubChem CID 118411135) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(2-methoxyphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(2-methoxyphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
PubChem CID118411135
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(2-methoxyphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
SMILESCOc1ccccc1-c1ccc(COCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIInChI=1S/C25H35NO6/c1-31-23-8-4-3-7-20(23)19-11-9-18(10-12-19)17-32-14-6-2-5-13-26-15-22(28)25(30)24(29)21(26)16-27/h3-4,7-12,21-22,24-25,27-30H,2,5-6,13-17H2,1H3/t21-,22+,24-,25-/m1/s1
InChIKeyXEZREDYRCTYQGC-PEISPCAHSA-N
XLogP1.81
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(2-methoxyphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(2-methoxyphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol (CID 118411135) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(2-methoxyphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(2-methoxyphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(2-methoxyphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol is COc1ccccc1-c1ccc(COCCCCCN2C[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-methoxyphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol?
The InChIKey is XEZREDYRCTYQGC-PEISPCAHSA-N. The full InChI is InChI=1S/C25H35NO6/c1-31-23-8-4-3-7-20(23)19-11-9-18(10-12-19)17-32-14-6-2-5-13-26-15-22(28)25(30)24(29)21(26)16-27/h3-4,7-12,21-22,24-25,27-30H,2,5-6,13-17H2,1H3/t21-,22+,24-,25-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(2-methoxyphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(2-methoxyphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol has a molecular weight of 445.56 g/mol, XLogP of 1.81, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(2-methoxyphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol is sourced from PubChem (CID 118411135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).