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

C15H27N3O4 — CID 25169526

IUPAC(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(4-octyltriazol-1-yl)oxolane-3,4-diol
SMILESCCCCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nn1
InChIInChI=1S/C15H27N3O4/c1-2-3-4-5-6-7-8-11-9-18(17-16-11)15-14(21)13(20)12(10-19)22-15/h9,12-15,19-21H,2-8,10H2,1H3/t12-,13-,14+,15-/m1/s1
InChIKeyCNZQEFWBFMZZJO-APIJFGDWSA-N
MW313.40 g/mol
LogP0.79
Rot. Bonds9

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

(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(4-octyltriazol-1-yl)oxolane-3,4-diol (PubChem CID 25169526) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(hydroxymethyl)-5-(4-octyltriazol-1-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(4-octyltriazol-1-yl)oxolane-3,4-diol
PubChem CID25169526
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Name(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(4-octyltriazol-1-yl)oxolane-3,4-diol
SMILESCCCCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nn1
InChIInChI=1S/C15H27N3O4/c1-2-3-4-5-6-7-8-11-9-18(17-16-11)15-14(21)13(20)12(10-19)22-15/h9,12-15,19-21H,2-8,10H2,1H3/t12-,13-,14+,15-/m1/s1
InChIKeyCNZQEFWBFMZZJO-APIJFGDWSA-N
XLogP0.79
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.79
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-(hydroxymethyl)-5-(4-octyltriazol-1-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-(4-octyltriazol-1-yl)oxolane-3,4-diol (CID 25169526) is (2R,3S,4S,5R)-2-(hydroxymethyl)-5-(4-octyltriazol-1-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(hydroxymethyl)-5-(4-octyltriazol-1-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-(hydroxymethyl)-5-(4-octyltriazol-1-yl)oxolane-3,4-diol is CCCCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nn1.
What is the InChIKey of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-(4-octyltriazol-1-yl)oxolane-3,4-diol?
The InChIKey is CNZQEFWBFMZZJO-APIJFGDWSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-2-3-4-5-6-7-8-11-9-18(17-16-11)15-14(21)13(20)12(10-19)22-15/h9,12-15,19-21H,2-8,10H2,1H3/t12-,13-,14+,15-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-(4-octyltriazol-1-yl)oxolane-3,4-diol?
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(4-octyltriazol-1-yl)oxolane-3,4-diol has a molecular weight of 313.40 g/mol, XLogP of 0.79, 9 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-(hydroxymethyl)-5-(4-octyltriazol-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 25169526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).