(2R,3R,4R,5S)-1-[8-[4-(1-adamantylmethoxymethyl)triazol-1-yl]octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C28H48N4O5 — CID 54589896

IUPAC(2R,3R,4R,5S)-1-[8-[4-(1-adamantylmethoxymethyl)triazol-1-yl]octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C28H48N4O5/c33-17-24-26(35)27(36)25(34)16-31(24)7-5-3-1-2-4-6-8-32-15-23(29-30-32)18-37-19-28-12-20-9-21(13-28)11-22(10-20)14-28/h15,20-22,24-27,33-36H,1-14,16-19H2/t20?,21?,22?,24-,25+,26-,27-,28?/m1/s1
InChIKeyOGAHBWBWPUWLKS-NLTICPCISA-N
MW520.72 g/mol
LogP2.11
Rot. Bonds14

About (2R,3R,4R,5S)-1-[8-[4-(1-adamantylmethoxymethyl)triazol-1-yl]octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[8-[4-(1-adamantylmethoxymethyl)triazol-1-yl]octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 54589896) has the molecular formula C28H48N4O5 and a molecular weight of 520.72 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[8-[4-(1-adamantylmethoxymethyl)triazol-1-yl]octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[8-[4-(1-adamantylmethoxymethyl)triazol-1-yl]octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID54589896
Molecular FormulaC28H48N4O5
Molecular Weight520.72 g/mol
Exact Mass520.36
IUPAC Name(2R,3R,4R,5S)-1-[8-[4-(1-adamantylmethoxymethyl)triazol-1-yl]octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C28H48N4O5/c33-17-24-26(35)27(36)25(34)16-31(24)7-5-3-1-2-4-6-8-32-15-23(29-30-32)18-37-19-28-12-20-9-21(13-28)11-22(10-20)14-28/h15,20-22,24-27,33-36H,1-14,16-19H2/t20?,21?,22?,24-,25+,26-,27-,28?/m1/s1
InChIKeyOGAHBWBWPUWLKS-NLTICPCISA-N
XLogP2.11
TPSA124.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.72
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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,3R,4R,5S)-1-[8-[4-(1-adamantylmethoxymethyl)triazol-1-yl]octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[8-[4-(1-adamantylmethoxymethyl)triazol-1-yl]octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 54589896) is (2R,3R,4R,5S)-1-[8-[4-(1-adamantylmethoxymethyl)triazol-1-yl]octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[8-[4-(1-adamantylmethoxymethyl)triazol-1-yl]octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[8-[4-(1-adamantylmethoxymethyl)triazol-1-yl]octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1.
What is the InChIKey of (2R,3R,4R,5S)-1-[8-[4-(1-adamantylmethoxymethyl)triazol-1-yl]octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is OGAHBWBWPUWLKS-NLTICPCISA-N. The full InChI is InChI=1S/C28H48N4O5/c33-17-24-26(35)27(36)25(34)16-31(24)7-5-3-1-2-4-6-8-32-15-23(29-30-32)18-37-19-28-12-20-9-21(13-28)11-22(10-20)14-28/h15,20-22,24-27,33-36H,1-14,16-19H2/t20?,21?,22?,24-,25+,26-,27-,28?/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[8-[4-(1-adamantylmethoxymethyl)triazol-1-yl]octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[8-[4-(1-adamantylmethoxymethyl)triazol-1-yl]octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 520.72 g/mol, XLogP of 2.11, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[8-[4-(1-adamantylmethoxymethyl)triazol-1-yl]octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 54589896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).