[(2R,3R,4R,5R)-5-(4,6-dichlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate

C13H13Cl2N3O5 — CID 174224827

IUPAC[(2R,3R,4R,5R)-5-(4,6-dichlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2nnc3c(Cl)cc(Cl)cc32)[C@H](O)[C@H]1O
InChIInChI=1S/C13H13Cl2N3O5/c1-5(19)22-4-9-11(20)12(21)13(23-9)18-8-3-6(14)2-7(15)10(8)16-17-18/h2-3,9,11-13,20-21H,4H2,1H3/t9-,11+,12-,13-/m1/s1
InChIKeyUPXPZVYHVGRSOH-GWNIPJSYSA-N
MW362.17 g/mol
LogP0.92
Rot. Bonds3

About [(2R,3R,4R,5R)-5-(4,6-dichlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-5-(4,6-dichlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate (PubChem CID 174224827) has the molecular formula C13H13Cl2N3O5 and a molecular weight of 362.17 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4,6-dichlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4,6-dichlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
PubChem CID174224827
Molecular FormulaC13H13Cl2N3O5
Molecular Weight362.17 g/mol
Exact Mass361.02
IUPAC Name[(2R,3R,4R,5R)-5-(4,6-dichlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2nnc3c(Cl)cc(Cl)cc32)[C@H](O)[C@H]1O
InChIInChI=1S/C13H13Cl2N3O5/c1-5(19)22-4-9-11(20)12(21)13(23-9)18-8-3-6(14)2-7(15)10(8)16-17-18/h2-3,9,11-13,20-21H,4H2,1H3/t9-,11+,12-,13-/m1/s1
InChIKeyUPXPZVYHVGRSOH-GWNIPJSYSA-N
XLogP0.92
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4,6-dichlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4,6-dichlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate (CID 174224827) is [(2R,3R,4R,5R)-5-(4,6-dichlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4,6-dichlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4,6-dichlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2nnc3c(Cl)cc(Cl)cc32)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4,6-dichlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The InChIKey is UPXPZVYHVGRSOH-GWNIPJSYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O5/c1-5(19)22-4-9-11(20)12(21)13(23-9)18-8-3-6(14)2-7(15)10(8)16-17-18/h2-3,9,11-13,20-21H,4H2,1H3/t9-,11+,12-,13-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4,6-dichlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-5-(4,6-dichlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate has a molecular weight of 362.17 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4,6-dichlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 174224827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).