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

C21H39N3O6 — CID 122187121

IUPAC(2R,3S,4S,5S,6R)-2-[4-(dodecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCOCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C21H39N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-29-15-16-13-24(23-22-16)21-20(28)19(27)18(26)17(14-25)30-21/h13,17-21,25-28H,2-12,14-15H2,1H3/t17-,18-,19+,20+,21-/m1/s1
InChIKeyFKTZDJXWIOHTJY-CRSSMBPESA-N
MW429.56 g/mol
LogP1.69
Rot. Bonds15

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

(2R,3S,4S,5S,6R)-2-[4-(dodecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 122187121) has the molecular formula C21H39N3O6 and a molecular weight of 429.56 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[4-(dodecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[4-(dodecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID122187121
Molecular FormulaC21H39N3O6
Molecular Weight429.56 g/mol
Exact Mass429.28
IUPAC Name(2R,3S,4S,5S,6R)-2-[4-(dodecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCOCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C21H39N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-29-15-16-13-24(23-22-16)21-20(28)19(27)18(26)17(14-25)30-21/h13,17-21,25-28H,2-12,14-15H2,1H3/t17-,18-,19+,20+,21-/m1/s1
InChIKeyFKTZDJXWIOHTJY-CRSSMBPESA-N
XLogP1.69
TPSA130.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3S,4S,5S,6R)-2-[4-(dodecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[4-(dodecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[4-(dodecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 122187121) is (2R,3S,4S,5S,6R)-2-[4-(dodecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[4-(dodecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[4-(dodecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCOCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[4-(dodecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FKTZDJXWIOHTJY-CRSSMBPESA-N. The full InChI is InChI=1S/C21H39N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-29-15-16-13-24(23-22-16)21-20(28)19(27)18(26)17(14-25)30-21/h13,17-21,25-28H,2-12,14-15H2,1H3/t17-,18-,19+,20+,21-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[4-(dodecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[4-(dodecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 429.56 g/mol, XLogP of 1.69, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[4-(dodecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 122187121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).