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

C22H39NO4 — CID 70993651

IUPAC(3R,5S)-1-[6-(1-adamantyl)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOCC1[C@@H](O)C(O)[C@@H](O)CN1CCCCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H39NO4/c24-14-18-20(26)21(27)19(25)13-23(18)6-4-2-1-3-5-22-10-15-7-16(11-22)9-17(8-15)12-22/h15-21,24-27H,1-14H2/t15?,16?,17?,18?,19-,20+,21?,22?/m0/s1
InChIKeyZIOJXWDAAUVOFR-UJXQSFGESA-N
MW381.56 g/mol
LogP1.91
Rot. Bonds8

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

(3R,5S)-1-[6-(1-adamantyl)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 70993651) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is (3R,5S)-1-[6-(1-adamantyl)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-1-[6-(1-adamantyl)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID70993651
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name(3R,5S)-1-[6-(1-adamantyl)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOCC1[C@@H](O)C(O)[C@@H](O)CN1CCCCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H39NO4/c24-14-18-20(26)21(27)19(25)13-23(18)6-4-2-1-3-5-22-10-15-7-16(11-22)9-17(8-15)12-22/h15-21,24-27H,1-14H2/t15?,16?,17?,18?,19-,20+,21?,22?/m0/s1
InChIKeyZIOJXWDAAUVOFR-UJXQSFGESA-N
XLogP1.91
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 51.91
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 (3R,5S)-1-[6-(1-adamantyl)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (3R,5S)-1-[6-(1-adamantyl)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 70993651) is (3R,5S)-1-[6-(1-adamantyl)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (3R,5S)-1-[6-(1-adamantyl)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (3R,5S)-1-[6-(1-adamantyl)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OCC1[C@@H](O)C(O)[C@@H](O)CN1CCCCCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (3R,5S)-1-[6-(1-adamantyl)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is ZIOJXWDAAUVOFR-UJXQSFGESA-N. The full InChI is InChI=1S/C22H39NO4/c24-14-18-20(26)21(27)19(25)13-23(18)6-4-2-1-3-5-22-10-15-7-16(11-22)9-17(8-15)12-22/h15-21,24-27H,1-14H2/t15?,16?,17?,18?,19-,20+,21?,22?/m0/s1.
What are the key properties of (3R,5S)-1-[6-(1-adamantyl)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(3R,5S)-1-[6-(1-adamantyl)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 381.56 g/mol, XLogP of 1.91, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[6-(1-adamantyl)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 70993651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).