(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol

C14H12Cl3NO4 — CID 11111288

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@H](c2cc(Cl)nc3cc(Cl)c(Cl)cc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H12Cl3NO4/c15-7-1-5-6(2-11(17)18-9(5)3-8(7)16)14-13(21)12(20)10(4-19)22-14/h1-3,10,12-14,19-21H,4H2/t10-,12-,13-,14-/m1/s1
InChIKeyWLGIXAPDNWAZHL-FMKGYKFTSA-N
MW364.61 g/mol
LogP2.35
Rot. Bonds2

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol (PubChem CID 11111288) has the molecular formula C14H12Cl3NO4 and a molecular weight of 364.61 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol
PubChem CID11111288
Molecular FormulaC14H12Cl3NO4
Molecular Weight364.61 g/mol
Exact Mass362.98
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@H](c2cc(Cl)nc3cc(Cl)c(Cl)cc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H12Cl3NO4/c15-7-1-5-6(2-11(17)18-9(5)3-8(7)16)14-13(21)12(20)10(4-19)22-14/h1-3,10,12-14,19-21H,4H2/t10-,12-,13-,14-/m1/s1
InChIKeyWLGIXAPDNWAZHL-FMKGYKFTSA-N
XLogP2.35
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.61
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol (CID 11111288) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol is OC[C@H]1O[C@H](c2cc(Cl)nc3cc(Cl)c(Cl)cc23)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol?
The InChIKey is WLGIXAPDNWAZHL-FMKGYKFTSA-N. The full InChI is InChI=1S/C14H12Cl3NO4/c15-7-1-5-6(2-11(17)18-9(5)3-8(7)16)14-13(21)12(20)10(4-19)22-14/h1-3,10,12-14,19-21H,4H2/t10-,12-,13-,14-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol has a molecular weight of 364.61 g/mol, XLogP of 2.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,6,7-trichloroquinolin-4-yl)oxolane-3,4-diol is sourced from PubChem (CID 11111288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).