(2R,3R,4R,5S)-1-[5-(1-bicyclo[5.2.1]decanylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C22H41NO5 — CID 118411126

IUPAC(2R,3R,4R,5S)-1-[5-(1-bicyclo[5.2.1]decanylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CCCCCC(CC1)C2
InChIInChI=1S/C22H41NO5/c24-15-18-20(26)21(27)19(25)14-23(18)11-5-2-6-12-28-16-22-9-4-1-3-7-17(13-22)8-10-22/h17-21,24-27H,1-16H2/t17?,18-,19+,20-,21-,22?/m1/s1
InChIKeyGFMIPTNHOGLQOC-GFFXXBOJSA-N
MW399.57 g/mol
LogP1.68
Rot. Bonds9

About (2R,3R,4R,5S)-1-[5-(1-bicyclo[5.2.1]decanylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[5-(1-bicyclo[5.2.1]decanylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 118411126) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[5-(1-bicyclo[5.2.1]decanylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[5-(1-bicyclo[5.2.1]decanylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID118411126
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Name(2R,3R,4R,5S)-1-[5-(1-bicyclo[5.2.1]decanylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CCCCCC(CC1)C2
InChIInChI=1S/C22H41NO5/c24-15-18-20(26)21(27)19(25)14-23(18)11-5-2-6-12-28-16-22-9-4-1-3-7-17(13-22)8-10-22/h17-21,24-27H,1-16H2/t17?,18-,19+,20-,21-,22?/m1/s1
InChIKeyGFMIPTNHOGLQOC-GFFXXBOJSA-N
XLogP1.68
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 51.68
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)-1-[5-(1-bicyclo[5.2.1]decanylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[5-(1-bicyclo[5.2.1]decanylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 118411126) is (2R,3R,4R,5S)-1-[5-(1-bicyclo[5.2.1]decanylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[5-(1-bicyclo[5.2.1]decanylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[5-(1-bicyclo[5.2.1]decanylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CCCCCC(CC1)C2.
What is the InChIKey of (2R,3R,4R,5S)-1-[5-(1-bicyclo[5.2.1]decanylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is GFMIPTNHOGLQOC-GFFXXBOJSA-N. The full InChI is InChI=1S/C22H41NO5/c24-15-18-20(26)21(27)19(25)14-23(18)11-5-2-6-12-28-16-22-9-4-1-3-7-17(13-22)8-10-22/h17-21,24-27H,1-16H2/t17?,18-,19+,20-,21-,22?/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[5-(1-bicyclo[5.2.1]decanylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[5-(1-bicyclo[5.2.1]decanylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 399.57 g/mol, XLogP of 1.68, 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-[5-(1-bicyclo[5.2.1]decanylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 118411126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).