2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C18H24ClNO13 — CID 71434031

About 2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71434031) has the molecular formula C18H24ClNO13 and a molecular weight of 497.84 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 71434031
• Molecular Formula: C18H24ClNO13
• Molecular Weight: 497.84 g/mol
• Exact Mass: 497.09
• IUPAC Name: 2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: O=[N+]([O-])c1ccc(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)c(Cl)c1
• InChI: InChI=1S/C18H24ClNO13/c19-7-3-6(20(28)29)1-2-8(7)30-18-15(27)16(12(24)10(5-22)32-18)33-17-14(26)13(25)11(23)9(4-21)31-17/h1-3,9-18,21-27H,4-5H2
• InChIKey: ALDNGPSWRCEMKX-UHFFFAOYSA-N
• XLogP: -2.75
• TPSA: 221.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	497.84
LogP ≤ 5	-2.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71434031) is 2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is O=[N+]([O-])c1ccc(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)c(Cl)c1.

What is the InChIKey of 2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is ALDNGPSWRCEMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO13/c19-7-3-6(20(28)29)1-2-8(7)30-18-15(27)16(12(24)10(5-22)32-18)33-17-14(26)13(25)11(23)9(4-21)31-17/h1-3,9-18,21-27H,4-5H2.

What are the key properties of 2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 497.84 g/mol, XLogP of -2.75, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71434031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).