(2R,3R,4R,5S)-1-[6-(1-adamantylmethoxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C23H41NO5 — CID 118719882

IUPAC(2R,3R,4R,5S)-1-[6-(1-adamantylmethoxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H41NO5/c25-14-19-21(27)22(28)20(26)13-24(19)5-3-1-2-4-6-29-15-23-10-16-7-17(11-23)9-18(8-16)12-23/h16-22,25-28H,1-15H2/t16?,17?,18?,19-,20+,21-,22-,23?/m1/s1
InChIKeyHBNZOGWTAOYFRQ-AEYPVHQJSA-N
MW411.58 g/mol
LogP1.54
Rot. Bonds10

About (2R,3R,4R,5S)-1-[6-(1-adamantylmethoxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[6-(1-adamantylmethoxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 118719882) has the molecular formula C23H41NO5 and a molecular weight of 411.58 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[6-(1-adamantylmethoxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[6-(1-adamantylmethoxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID118719882
Molecular FormulaC23H41NO5
Molecular Weight411.58 g/mol
Exact Mass411.30
IUPAC Name(2R,3R,4R,5S)-1-[6-(1-adamantylmethoxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H41NO5/c25-14-19-21(27)22(28)20(26)13-24(19)5-3-1-2-4-6-29-15-23-10-16-7-17(11-23)9-18(8-16)12-23/h16-22,25-28H,1-15H2/t16?,17?,18?,19-,20+,21-,22-,23?/m1/s1
InChIKeyHBNZOGWTAOYFRQ-AEYPVHQJSA-N
XLogP1.54
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 51.54
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

CID 9822159
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CID 11258014
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CID 3662391
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CID 44820249
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CID 45379774
CID 45379774
CID 118719884
CID 118719884
CID 57784577
CID 57784577
CID 58797815
CID 58797815
CID 2769757
CID 2769757
CID 16195939
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CID 44820252
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CID 53494928
CID 53494928

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[6-(1-adamantylmethoxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[6-(1-adamantylmethoxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 118719882) is (2R,3R,4R,5S)-1-[6-(1-adamantylmethoxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[6-(1-adamantylmethoxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[6-(1-adamantylmethoxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2R,3R,4R,5S)-1-[6-(1-adamantylmethoxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is HBNZOGWTAOYFRQ-AEYPVHQJSA-N. The full InChI is InChI=1S/C23H41NO5/c25-14-19-21(27)22(28)20(26)13-24(19)5-3-1-2-4-6-29-15-23-10-16-7-17(11-23)9-18(8-16)12-23/h16-22,25-28H,1-15H2/t16?,17?,18?,19-,20+,21-,22-,23?/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[6-(1-adamantylmethoxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[6-(1-adamantylmethoxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 411.58 g/mol, XLogP of 1.54, 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)-1-[6-(1-adamantylmethoxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 118719882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).