(2R,3R,4R,5S)-1-[10-[4-(1-adamantylmethoxymethyl)triazol-1-yl]decyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C30H52N4O5 — CID 54589897

IUPAC(2R,3R,4R,5S)-1-[10-[4-(1-adamantylmethoxymethyl)triazol-1-yl]decyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCCCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C30H52N4O5/c35-19-26-28(37)29(38)27(36)18-33(26)9-7-5-3-1-2-4-6-8-10-34-17-25(31-32-34)20-39-21-30-14-22-11-23(15-30)13-24(12-22)16-30/h17,22-24,26-29,35-38H,1-16,18-21H2/t22?,23?,24?,26-,27+,28-,29-,30?/m1/s1
InChIKeyDUXBGDVYIQLMGX-QSQLTXGKSA-N
MW548.77 g/mol
LogP2.89
Rot. Bonds16

About (2R,3R,4R,5S)-1-[10-[4-(1-adamantylmethoxymethyl)triazol-1-yl]decyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[10-[4-(1-adamantylmethoxymethyl)triazol-1-yl]decyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 54589897) has the molecular formula C30H52N4O5 and a molecular weight of 548.77 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[10-[4-(1-adamantylmethoxymethyl)triazol-1-yl]decyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[10-[4-(1-adamantylmethoxymethyl)triazol-1-yl]decyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID54589897
Molecular FormulaC30H52N4O5
Molecular Weight548.77 g/mol
Exact Mass548.39
IUPAC Name(2R,3R,4R,5S)-1-[10-[4-(1-adamantylmethoxymethyl)triazol-1-yl]decyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCCCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C30H52N4O5/c35-19-26-28(37)29(38)27(36)18-33(26)9-7-5-3-1-2-4-6-8-10-34-17-25(31-32-34)20-39-21-30-14-22-11-23(15-30)13-24(12-22)16-30/h17,22-24,26-29,35-38H,1-16,18-21H2/t22?,23?,24?,26-,27+,28-,29-,30?/m1/s1
InChIKeyDUXBGDVYIQLMGX-QSQLTXGKSA-N
XLogP2.89
TPSA124.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.77
LogP ≤ 52.89
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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Related Compounds

(2S,3S,4S,5S,6R)-2-[[1-(1-adamantyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57402643
(2R,3R,4R,5S)-1-[[1-(1-adamantylmethyl)triazol-4-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 54589810
(2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 54589811
(2R,3R,4R,5S)-1-[4-[1-(1-adamantylmethyl)triazol-4-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 54589893
(2R,3R,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 54589894
(2R,3R,4R,5S)-1-[6-[4-(1-adamantylmethoxymethyl)triazol-1-yl]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 54589895
(2R,3R,4R,5S)-1-[8-[4-(1-adamantylmethoxymethyl)triazol-1-yl]octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 54589896
(2R,3S,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
CID 71747687
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{9-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]nonyl}piperidine-3,4,5-triol
CID 134817506
(2R,3S,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 71747688
N-[(2R,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
CID 117620055
N-[(2S,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
CID 117620057

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[10-[4-(1-adamantylmethoxymethyl)triazol-1-yl]decyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[10-[4-(1-adamantylmethoxymethyl)triazol-1-yl]decyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 54589897) is (2R,3R,4R,5S)-1-[10-[4-(1-adamantylmethoxymethyl)triazol-1-yl]decyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[10-[4-(1-adamantylmethoxymethyl)triazol-1-yl]decyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[10-[4-(1-adamantylmethoxymethyl)triazol-1-yl]decyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCCCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1.
What is the InChIKey of (2R,3R,4R,5S)-1-[10-[4-(1-adamantylmethoxymethyl)triazol-1-yl]decyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is DUXBGDVYIQLMGX-QSQLTXGKSA-N. The full InChI is InChI=1S/C30H52N4O5/c35-19-26-28(37)29(38)27(36)18-33(26)9-7-5-3-1-2-4-6-8-10-34-17-25(31-32-34)20-39-21-30-14-22-11-23(15-30)13-24(12-22)16-30/h17,22-24,26-29,35-38H,1-16,18-21H2/t22?,23?,24?,26-,27+,28-,29-,30?/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[10-[4-(1-adamantylmethoxymethyl)triazol-1-yl]decyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[10-[4-(1-adamantylmethoxymethyl)triazol-1-yl]decyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 548.77 g/mol, XLogP of 2.89, 16 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-[10-[4-(1-adamantylmethoxymethyl)triazol-1-yl]decyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 54589897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).