(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(tetradecoxymethyl)triazol-1-yl]oxane-3,4,5-triol

C23H43N3O6 — CID 122187583

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(tetradecoxymethyl)triazol-1-yl]oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCOCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C23H43N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-31-17-18-15-26(25-24-18)23-22(30)21(29)20(28)19(16-27)32-23/h15,19-23,27-30H,2-14,16-17H2,1H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyNNSIAUPOTYRIHQ-XNBWIAOKSA-N
MW457.61 g/mol
LogP2.47
Rot. Bonds17

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(tetradecoxymethyl)triazol-1-yl]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(tetradecoxymethyl)triazol-1-yl]oxane-3,4,5-triol (PubChem CID 122187583) has the molecular formula C23H43N3O6 and a molecular weight of 457.61 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(tetradecoxymethyl)triazol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(tetradecoxymethyl)triazol-1-yl]oxane-3,4,5-triol
PubChem CID122187583
Molecular FormulaC23H43N3O6
Molecular Weight457.61 g/mol
Exact Mass457.32
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(tetradecoxymethyl)triazol-1-yl]oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCOCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C23H43N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-31-17-18-15-26(25-24-18)23-22(30)21(29)20(28)19(16-27)32-23/h15,19-23,27-30H,2-14,16-17H2,1H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyNNSIAUPOTYRIHQ-XNBWIAOKSA-N
XLogP2.47
TPSA130.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 52.47
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,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(tetradecoxymethyl)triazol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(tetradecoxymethyl)triazol-1-yl]oxane-3,4,5-triol (CID 122187583) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(tetradecoxymethyl)triazol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(tetradecoxymethyl)triazol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(tetradecoxymethyl)triazol-1-yl]oxane-3,4,5-triol is CCCCCCCCCCCCCCOCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(tetradecoxymethyl)triazol-1-yl]oxane-3,4,5-triol?
The InChIKey is NNSIAUPOTYRIHQ-XNBWIAOKSA-N. The full InChI is InChI=1S/C23H43N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-31-17-18-15-26(25-24-18)23-22(30)21(29)20(28)19(16-27)32-23/h15,19-23,27-30H,2-14,16-17H2,1H3/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(tetradecoxymethyl)triazol-1-yl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(tetradecoxymethyl)triazol-1-yl]oxane-3,4,5-triol has a molecular weight of 457.61 g/mol, XLogP of 2.47, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(tetradecoxymethyl)triazol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 122187583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).