(2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol

C18H25NO11 — CID 11597192

About (2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol

(2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol (PubChem CID 11597192) has the molecular formula C18H25NO11 and a molecular weight of 431.39 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol
• PubChem CID: 11597192
• Molecular Formula: C18H25NO11
• Molecular Weight: 431.39 g/mol
• Exact Mass: 431.14
• IUPAC Name: (2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol
• SMILES: C[C@@H](O)[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3ccc([N+](=O)[O-])cc3)O[C@@H]([C@@H](C)O)[C@@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C18H25NO11/c1-7(20)14-11(22)12(23)17(28-14)30-16-13(24)15(8(2)21)29-18(16)27-10-5-3-9(4-6-10)19(25)26/h3-8,11-18,20-24H,1-2H3/t7-,8-,11-,12-,13+,14+,15+,16-,17+,18-/m1/s1
• InChIKey: VZTSVJZBRJRDIV-BABJKZMSSA-N
• XLogP: -1.35
• TPSA: 181.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.39
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 (2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol?

The IUPAC name of (2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol (CID 11597192) is (2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol.

What is the SMILES notation for (2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol?

The canonical SMILES for (2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol is C[C@@H](O)[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3ccc([N+](=O)[O-])cc3)O[C@@H]([C@@H](C)O)[C@@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol?

The InChIKey is VZTSVJZBRJRDIV-BABJKZMSSA-N. The full InChI is InChI=1S/C18H25NO11/c1-7(20)14-11(22)12(23)17(28-14)30-16-13(24)15(8(2)21)29-18(16)27-10-5-3-9(4-6-10)19(25)26/h3-8,11-18,20-24H,1-2H3/t7-,8-,11-,12-,13+,14+,15+,16-,17+,18-/m1/s1.

What are the key properties of (2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol?

(2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol has a molecular weight of 431.39 g/mol, XLogP of -1.35, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol is sourced from PubChem (CID 11597192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).