2-[3-(3,5-dihydroxyoxan-2-yl)oxy-2-(4-propan-2-yltriazol-1-yl)propoxy]oxane-3,5-diol

C18H31N3O8 — CID 170966179

IUPAC2-[3-(3,5-dihydroxyoxan-2-yl)oxy-2-(4-propan-2-yltriazol-1-yl)propoxy]oxane-3,5-diol
SMILESCC(C)c1cn(C(COC2OCC(O)CC2O)COC2OCC(O)CC2O)nn1
InChIInChI=1S/C18H31N3O8/c1-10(2)14-5-21(20-19-14)11(6-26-17-15(24)3-12(22)8-28-17)7-27-18-16(25)4-13(23)9-29-18/h5,10-13,15-18,22-25H,3-4,6-9H2,1-2H3
InChIKeyDEMGRYIYPBEXTR-UHFFFAOYSA-N
MW417.46 g/mol
LogP-1.09
Rot. Bonds8

About 2-[3-(3,5-dihydroxyoxan-2-yl)oxy-2-(4-propan-2-yltriazol-1-yl)propoxy]oxane-3,5-diol

2-[3-(3,5-dihydroxyoxan-2-yl)oxy-2-(4-propan-2-yltriazol-1-yl)propoxy]oxane-3,5-diol (PubChem CID 170966179) has the molecular formula C18H31N3O8 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[3-(3,5-dihydroxyoxan-2-yl)oxy-2-(4-propan-2-yltriazol-1-yl)propoxy]oxane-3,5-diol.

Molecular Properties

Compound Name2-[3-(3,5-dihydroxyoxan-2-yl)oxy-2-(4-propan-2-yltriazol-1-yl)propoxy]oxane-3,5-diol
PubChem CID170966179
Molecular FormulaC18H31N3O8
Molecular Weight417.46 g/mol
Exact Mass417.21
IUPAC Name2-[3-(3,5-dihydroxyoxan-2-yl)oxy-2-(4-propan-2-yltriazol-1-yl)propoxy]oxane-3,5-diol
SMILESCC(C)c1cn(C(COC2OCC(O)CC2O)COC2OCC(O)CC2O)nn1
InChIInChI=1S/C18H31N3O8/c1-10(2)14-5-21(20-19-14)11(6-26-17-15(24)3-12(22)8-28-17)7-27-18-16(25)4-13(23)9-29-18/h5,10-13,15-18,22-25H,3-4,6-9H2,1-2H3
InChIKeyDEMGRYIYPBEXTR-UHFFFAOYSA-N
XLogP-1.09
TPSA148.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[3-(3,5-dihydroxyoxan-2-yl)oxy-2-(4-propan-2-yltriazol-1-yl)propoxy]oxane-3,5-diol 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 2-[3-(3,5-dihydroxyoxan-2-yl)oxy-2-(4-propan-2-yltriazol-1-yl)propoxy]oxane-3,5-diol?
The IUPAC name of 2-[3-(3,5-dihydroxyoxan-2-yl)oxy-2-(4-propan-2-yltriazol-1-yl)propoxy]oxane-3,5-diol (CID 170966179) is 2-[3-(3,5-dihydroxyoxan-2-yl)oxy-2-(4-propan-2-yltriazol-1-yl)propoxy]oxane-3,5-diol.
What is the SMILES notation for 2-[3-(3,5-dihydroxyoxan-2-yl)oxy-2-(4-propan-2-yltriazol-1-yl)propoxy]oxane-3,5-diol?
The canonical SMILES for 2-[3-(3,5-dihydroxyoxan-2-yl)oxy-2-(4-propan-2-yltriazol-1-yl)propoxy]oxane-3,5-diol is CC(C)c1cn(C(COC2OCC(O)CC2O)COC2OCC(O)CC2O)nn1.
What is the InChIKey of 2-[3-(3,5-dihydroxyoxan-2-yl)oxy-2-(4-propan-2-yltriazol-1-yl)propoxy]oxane-3,5-diol?
The InChIKey is DEMGRYIYPBEXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O8/c1-10(2)14-5-21(20-19-14)11(6-26-17-15(24)3-12(22)8-28-17)7-27-18-16(25)4-13(23)9-29-18/h5,10-13,15-18,22-25H,3-4,6-9H2,1-2H3.
What are the key properties of 2-[3-(3,5-dihydroxyoxan-2-yl)oxy-2-(4-propan-2-yltriazol-1-yl)propoxy]oxane-3,5-diol?
2-[3-(3,5-dihydroxyoxan-2-yl)oxy-2-(4-propan-2-yltriazol-1-yl)propoxy]oxane-3,5-diol has a molecular weight of 417.46 g/mol, XLogP of -1.09, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dihydroxyoxan-2-yl)oxy-2-(4-propan-2-yltriazol-1-yl)propoxy]oxane-3,5-diol is sourced from PubChem (CID 170966179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).