(2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C13H23N3O4 — CID 44590142

IUPAC(2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nn1
InChIInChI=1S/C13H23N3O4/c1-2-3-4-5-6-9-7-16(15-14-9)13-12(19)11(18)10(8-17)20-13/h7,10-13,17-19H,2-6,8H2,1H3/t10-,11-,12+,13-/m1/s1
InChIKeyQKRFTZIHSDIQTE-FVCCEPFGSA-N
MW285.34 g/mol
LogP0.01
Rot. Bonds7

About (2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 44590142) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID44590142
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name(2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nn1
InChIInChI=1S/C13H23N3O4/c1-2-3-4-5-6-9-7-16(15-14-9)13-12(19)11(18)10(8-17)20-13/h7,10-13,17-19H,2-6,8H2,1H3/t10-,11-,12+,13-/m1/s1
InChIKeyQKRFTZIHSDIQTE-FVCCEPFGSA-N
XLogP0.01
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 44590142) is (2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is CCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nn1.
What is the InChIKey of (2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is QKRFTZIHSDIQTE-FVCCEPFGSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-2-3-4-5-6-9-7-16(15-14-9)13-12(19)11(18)10(8-17)20-13/h7,10-13,17-19H,2-6,8H2,1H3/t10-,11-,12+,13-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 285.34 g/mol, XLogP of 0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 44590142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).