(2R,3R,4S,5R)-2-(5,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C11H11Cl2N3O4 — CID 506146

IUPAC(2R,3R,4S,5R)-2-(5,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2nnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H11Cl2N3O4/c12-4-1-6-7(2-5(4)13)16(15-14-6)11-10(19)9(18)8(3-17)20-11/h1-2,8-11,17-19H,3H2/t8-,9-,10-,11-/m1/s1
InChIKeyXUIJNCCBICNURA-GWOFURMSSA-N
MW320.13 g/mol
LogP0.35
Rot. Bonds2

About (2R,3R,4S,5R)-2-(5,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(5,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 506146) has the molecular formula C11H11Cl2N3O4 and a molecular weight of 320.13 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(5,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(5,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID506146
Molecular FormulaC11H11Cl2N3O4
Molecular Weight320.13 g/mol
Exact Mass319.01
IUPAC Name(2R,3R,4S,5R)-2-(5,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2nnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H11Cl2N3O4/c12-4-1-6-7(2-5(4)13)16(15-14-6)11-10(19)9(18)8(3-17)20-11/h1-2,8-11,17-19H,3H2/t8-,9-,10-,11-/m1/s1
InChIKeyXUIJNCCBICNURA-GWOFURMSSA-N
XLogP0.35
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(5,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(5,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 506146) is (2R,3R,4S,5R)-2-(5,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(5,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(5,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2nnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(5,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is XUIJNCCBICNURA-GWOFURMSSA-N. The full InChI is InChI=1S/C11H11Cl2N3O4/c12-4-1-6-7(2-5(4)13)16(15-14-6)11-10(19)9(18)8(3-17)20-11/h1-2,8-11,17-19H,3H2/t8-,9-,10-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(5,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(5,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 320.13 g/mol, XLogP of 0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(5,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 506146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).