[(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrooxyoxan-3-yl] acetate

C18H31NO11Si — CID 11733315

About [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrooxyoxan-3-yl] acetate

[(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrooxyoxan-3-yl] acetate (PubChem CID 11733315) has the molecular formula C18H31NO11Si and a molecular weight of 465.53 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrooxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrooxyoxan-3-yl] acetate
• PubChem CID: 11733315
• Molecular Formula: C18H31NO11Si
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.17
• IUPAC Name: [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrooxyoxan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(O[N+](=O)[O-])O[C@@H]1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C18H31NO11Si/c1-10(20)26-14-13(9-25-31(7,8)18(4,5)6)29-17(30-19(23)24)16(28-12(3)22)15(14)27-11(2)21/h13-17H,9H2,1-8H3/t13-,14-,15+,16-,17?/m1/s1
• InChIKey: KEVYJOUBRKFONL-VDWCLKJHSA-N
• XLogP: 1.74
• TPSA: 149.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrooxyoxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrooxyoxan-3-yl] acetate (CID 11733315) is [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrooxyoxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrooxyoxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrooxyoxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(O[N+](=O)[O-])O[C@@H]1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrooxyoxan-3-yl] acetate?

The InChIKey is KEVYJOUBRKFONL-VDWCLKJHSA-N. The full InChI is InChI=1S/C18H31NO11Si/c1-10(20)26-14-13(9-25-31(7,8)18(4,5)6)29-17(30-19(23)24)16(28-12(3)22)15(14)27-11(2)21/h13-17H,9H2,1-8H3/t13-,14-,15+,16-,17?/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrooxyoxan-3-yl] acetate?

[(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrooxyoxan-3-yl] acetate has a molecular weight of 465.53 g/mol, XLogP of 1.74, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrooxyoxan-3-yl] acetate is sourced from PubChem (CID 11733315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).