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

C22H39NO4 — CID 45379775

IUPAC(2R,3S,4S,5R)-2-[6-(1-adamantylmethoxy)hexyl]piperidine-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](CCCCCCOCC23CC4CC(CC(C4)C2)C3)NC[C@H]1O
InChIInChI=1S/C22H39NO4/c24-19-13-23-18(20(25)21(19)26)5-3-1-2-4-6-27-14-22-10-15-7-16(11-22)9-17(8-15)12-22/h15-21,23-26H,1-14H2/t15?,16?,17?,18-,19-,20+,21+,22?/m1/s1
InChIKeyJNWQENVFJROXQB-IEILSEDFSA-N
MW381.56 g/mol
LogP2.22
Rot. Bonds9

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

(2R,3S,4S,5R)-2-[6-(1-adamantylmethoxy)hexyl]piperidine-3,4,5-triol (PubChem CID 45379775) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-[6-(1-adamantylmethoxy)hexyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-[6-(1-adamantylmethoxy)hexyl]piperidine-3,4,5-triol
PubChem CID45379775
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name(2R,3S,4S,5R)-2-[6-(1-adamantylmethoxy)hexyl]piperidine-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](CCCCCCOCC23CC4CC(CC(C4)C2)C3)NC[C@H]1O
InChIInChI=1S/C22H39NO4/c24-19-13-23-18(20(25)21(19)26)5-3-1-2-4-6-27-14-22-10-15-7-16(11-22)9-17(8-15)12-22/h15-21,23-26H,1-14H2/t15?,16?,17?,18-,19-,20+,21+,22?/m1/s1
InChIKeyJNWQENVFJROXQB-IEILSEDFSA-N
XLogP2.22
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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,3S,4S,5R)-2-[6-(1-adamantylmethoxy)hexyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R)-2-[6-(1-adamantylmethoxy)hexyl]piperidine-3,4,5-triol (CID 45379775) is (2R,3S,4S,5R)-2-[6-(1-adamantylmethoxy)hexyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R)-2-[6-(1-adamantylmethoxy)hexyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R)-2-[6-(1-adamantylmethoxy)hexyl]piperidine-3,4,5-triol is O[C@@H]1[C@@H](O)[C@@H](CCCCCCOCC23CC4CC(CC(C4)C2)C3)NC[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-[6-(1-adamantylmethoxy)hexyl]piperidine-3,4,5-triol?
The InChIKey is JNWQENVFJROXQB-IEILSEDFSA-N. The full InChI is InChI=1S/C22H39NO4/c24-19-13-23-18(20(25)21(19)26)5-3-1-2-4-6-27-14-22-10-15-7-16(11-22)9-17(8-15)12-22/h15-21,23-26H,1-14H2/t15?,16?,17?,18-,19-,20+,21+,22?/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-[6-(1-adamantylmethoxy)hexyl]piperidine-3,4,5-triol?
(2R,3S,4S,5R)-2-[6-(1-adamantylmethoxy)hexyl]piperidine-3,4,5-triol has a molecular weight of 381.56 g/mol, XLogP of 2.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-[6-(1-adamantylmethoxy)hexyl]piperidine-3,4,5-triol is sourced from PubChem (CID 45379775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).