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

C22H39NO4 — CID 70695737

IUPAC(2S,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?/m0/s1
InChIKeyVIZUYNYAIYKSCL-IPJHOPNDSA-N
MW381.56 g/mol
LogP2.18
Rot. Bonds9

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

(2S,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol (PubChem CID 70695737) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is (2S,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol
PubChem CID70695737
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name(2S,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?/m0/s1
InChIKeyVIZUYNYAIYKSCL-IPJHOPNDSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol?
The IUPAC name of (2S,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol (CID 70695737) is (2S,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol.
What is the SMILES notation for (2S,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol?
The canonical SMILES for (2S,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 (2S,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol?
The InChIKey is VIZUYNYAIYKSCL-IPJHOPNDSA-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?/m0/s1.
What are the key properties of (2S,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol?
(2S,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 (2S,3R,4R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4-diol is sourced from PubChem (CID 70695737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).