About 6-[(4-ethyltriazol-1-yl)methyl]-5-(2-hydroxy-1-methoxypropoxy)-2-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol
6-[(4-ethyltriazol-1-yl)methyl]-5-(2-hydroxy-1-methoxypropoxy)-2-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol (PubChem CID 130327830) has the molecular formula C18H33N3O7
and a molecular weight of 403.48 g/mol. Its IUPAC name is 6-[(4-ethyltriazol-1-yl)methyl]-5-(2-hydroxy-1-methoxypropoxy)-2-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol.
Molecular Properties
| Compound Name | 6-[(4-ethyltriazol-1-yl)methyl]-5-(2-hydroxy-1-methoxypropoxy)-2-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol |
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| PubChem CID | 130327830 |
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| Molecular Formula | C18H33N3O7 |
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| Molecular Weight | 403.48 g/mol |
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| Exact Mass | 403.23 |
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| IUPAC Name | 6-[(4-ethyltriazol-1-yl)methyl]-5-(2-hydroxy-1-methoxypropoxy)-2-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol |
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| SMILES | CCc1cn(CC2OC(OC(C)(C)C)C(O)C(O)C2OC(OC)C(C)O)nn1 |
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| InChI | InChI=1S/C18H33N3O7/c1-7-11-8-21(20-19-11)9-12-15(27-16(25-6)10(2)22)13(23)14(24)17(26-12)28-18(3,4)5/h8,10,12-17,22-24H,7,9H2,1-6H3 |
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| InChIKey | VBPMEKFSZJOTTB-UHFFFAOYSA-N |
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| XLogP | -0.16 |
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| TPSA | 128.32 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 403.48 |
| LogP ≤ 5 | -0.16 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[(4-ethyltriazol-1-yl)methyl]-5-(2-hydroxy-1-methoxypropoxy)-2-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol?
The IUPAC name of 6-[(4-ethyltriazol-1-yl)methyl]-5-(2-hydroxy-1-methoxypropoxy)-2-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol (CID 130327830) is 6-[(4-ethyltriazol-1-yl)methyl]-5-(2-hydroxy-1-methoxypropoxy)-2-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol.
What is the SMILES notation for 6-[(4-ethyltriazol-1-yl)methyl]-5-(2-hydroxy-1-methoxypropoxy)-2-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol?
The canonical SMILES for 6-[(4-ethyltriazol-1-yl)methyl]-5-(2-hydroxy-1-methoxypropoxy)-2-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol is CCc1cn(CC2OC(OC(C)(C)C)C(O)C(O)C2OC(OC)C(C)O)nn1.
What is the InChIKey of 6-[(4-ethyltriazol-1-yl)methyl]-5-(2-hydroxy-1-methoxypropoxy)-2-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol?
The InChIKey is VBPMEKFSZJOTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O7/c1-7-11-8-21(20-19-11)9-12-15(27-16(25-6)10(2)22)13(23)14(24)17(26-12)28-18(3,4)5/h8,10,12-17,22-24H,7,9H2,1-6H3.
What are the key properties of 6-[(4-ethyltriazol-1-yl)methyl]-5-(2-hydroxy-1-methoxypropoxy)-2-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol?
6-[(4-ethyltriazol-1-yl)methyl]-5-(2-hydroxy-1-methoxypropoxy)-2-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol has a molecular weight of 403.48 g/mol, XLogP of -0.16, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethyltriazol-1-yl)methyl]-5-(2-hydroxy-1-methoxypropoxy)-2-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol is sourced from PubChem (CID 130327830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).