(2R,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol

C22H39NO4 — CID 70693626

IUPAC(2R,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H39NO4/c24-14-19-21(26)20(25)4-6-23(19)5-2-1-3-7-27-15-22-11-16-8-17(12-22)10-18(9-16)13-22/h16-21,24-26H,1-15H2/t16?,17?,18?,19-,20-,21-,22?/m1/s1
InChIKeyVIZUYNYAIYKSCL-QUISSDDZSA-N
MW381.56 g/mol
LogP2.18
Rot. Bonds9

About (2R,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol

(2R,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol (PubChem CID 70693626) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is (2R,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol
PubChem CID70693626
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name(2R,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H39NO4/c24-14-19-21(26)20(25)4-6-23(19)5-2-1-3-7-27-15-22-11-16-8-17(12-22)10-18(9-16)13-22/h16-21,24-26H,1-15H2/t16?,17?,18?,19-,20-,21-,22?/m1/s1
InChIKeyVIZUYNYAIYKSCL-QUISSDDZSA-N
XLogP2.18
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

AMP-Deoxynojirimycin
CID 9822159
N-[5-(Adamantan-1-yl-methoxy)-pentyl]-L-ido-1-deoxynojirimycin
CID 11258014
2R-(Hydroxymethyl)-1-[5-(tricyclo[3.3.2.13,7]dec-1-ylmethoxy)pentyl]-3R,4R,5S-piperidinetriol
CID 3662391
N-[5-(Adamantan-1-yl-methoxy)-pentyl]-D-galacto-1-deoxynojirimycin
CID 44820249
(2R,3S,4S,5R)-2-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol
CID 45379774
(2R,3R,4R,5S)-1-[5-(2-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 118719884
(2R,3R,4R,5S)-1-[6-(1-adamantyl)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 57784577
(2S,3S,4S,5R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 58797815
1-[2-(1-Adamantyl)ethoxy]-3-(1-piperidinyl)-2-propanol hydrochloride
CID 2769757
1-[2-(1-Adamantyl)ethoxy]-3-(2-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 16195939
N-[5-(Adamantan-1-yl-methoxy)-pentyl]-L-altro-1-deoxynojirimycin
CID 44820252
(2R,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-methylpiperidine-3,4,5-triol
CID 53494928

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol?
The IUPAC name of (2R,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol (CID 70693626) is (2R,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol?
The canonical SMILES for (2R,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol is OC[C@@H]1[C@@H](O)[C@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2R,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol?
The InChIKey is VIZUYNYAIYKSCL-QUISSDDZSA-N. The full InChI is InChI=1S/C22H39NO4/c24-14-19-21(26)20(25)4-6-23(19)5-2-1-3-7-27-15-22-11-16-8-17(12-22)10-18(9-16)13-22/h16-21,24-26H,1-15H2/t16?,17?,18?,19-,20-,21-,22?/m1/s1.
What are the key properties of (2R,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol?
(2R,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol has a molecular weight of 381.56 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol is sourced from PubChem (CID 70693626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).