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

C25H35NO5 — CID 118720304

IUPAC(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1S)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol
SMILESC[C@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H35NO5/c1-18(19-10-12-21(13-11-19)20-8-4-2-5-9-20)31-15-7-3-6-14-26-16-23(28)25(30)24(29)22(26)17-27/h2,4-5,8-13,18,22-25,27-30H,3,6-7,14-17H2,1H3/t18-,22-,23-,24+,25+/m0/s1
InChIKeyDKPSDLOOZAIQNL-ZIVGMFRUSA-N
MW429.56 g/mol
LogP2.36
Rot. Bonds10

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

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1S)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol (PubChem CID 118720304) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1S)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1S)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol
PubChem CID118720304
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1S)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol
SMILESC[C@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H35NO5/c1-18(19-10-12-21(13-11-19)20-8-4-2-5-9-20)31-15-7-3-6-14-26-16-23(28)25(30)24(29)22(26)17-27/h2,4-5,8-13,18,22-25,27-30H,3,6-7,14-17H2,1H3/t18-,22-,23-,24+,25+/m0/s1
InChIKeyDKPSDLOOZAIQNL-ZIVGMFRUSA-N
XLogP2.36
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 ≤ 52.36
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 (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1S)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1S)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol (CID 118720304) is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1S)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1S)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1S)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol is C[C@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1S)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol?
The InChIKey is DKPSDLOOZAIQNL-ZIVGMFRUSA-N. The full InChI is InChI=1S/C25H35NO5/c1-18(19-10-12-21(13-11-19)20-8-4-2-5-9-20)31-15-7-3-6-14-26-16-23(28)25(30)24(29)22(26)17-27/h2,4-5,8-13,18,22-25,27-30H,3,6-7,14-17H2,1H3/t18-,22-,23-,24+,25+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1S)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol?
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1S)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol has a molecular weight of 429.56 g/mol, XLogP of 2.36, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1S)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol is sourced from PubChem (CID 118720304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).