[(2R,4S,5R)-6-acetyl-2-[(3R,4R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] 4-oxopentanoate

C28H49N3O8Si — CID 58242452

About [(2R,4S,5R)-6-acetyl-2-[(3R,4R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] 4-oxopentanoate

[(2R,4S,5R)-6-acetyl-2-[(3R,4R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] 4-oxopentanoate (PubChem CID 58242452) has the molecular formula C28H49N3O8Si and a molecular weight of 583.80 g/mol. Its IUPAC name is [(2R,4S,5R)-6-acetyl-2-[(3R,4R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-6-acetyl-2-[(3R,4R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] 4-oxopentanoate
• PubChem CID: 58242452
• Molecular Formula: C28H49N3O8Si
• Molecular Weight: 583.80 g/mol
• Exact Mass: 583.33
• IUPAC Name: [(2R,4S,5R)-6-acetyl-2-[(3R,4R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] 4-oxopentanoate
• SMILES: CCC1O[C@@H](O[Si](C)(C)C(C)(C)C)C(N=[N+]=[N-])[C@@H](C)[C@H]1O[C@@H]1OC(C(C)=O)[C@H](C)[C@H](C)C1OC(=O)CCC(C)=O
• InChI: InChI=1S/C28H49N3O8Si/c1-12-20-24(18(5)22(30-31-29)26(35-20)39-40(10,11)28(7,8)9)38-27-25(36-21(34)14-13-15(2)32)17(4)16(3)23(37-27)19(6)33/h16-18,20,22-27H,12-14H2,1-11H3/t16-,17+,18-,20?,22?,23?,24-,25?,26+,27+/m1/s1
• InChIKey: OHVITONTSXXTLG-OKJVEGGGSA-N
• XLogP: 5.71
• TPSA: 146.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.80
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-6-acetyl-2-[(3R,4R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] 4-oxopentanoate?

The IUPAC name of [(2R,4S,5R)-6-acetyl-2-[(3R,4R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] 4-oxopentanoate (CID 58242452) is [(2R,4S,5R)-6-acetyl-2-[(3R,4R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] 4-oxopentanoate.

What is the SMILES notation for [(2R,4S,5R)-6-acetyl-2-[(3R,4R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] 4-oxopentanoate?

The canonical SMILES for [(2R,4S,5R)-6-acetyl-2-[(3R,4R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] 4-oxopentanoate is CCC1O[C@@H](O[Si](C)(C)C(C)(C)C)C(N=[N+]=[N-])[C@@H](C)[C@H]1O[C@@H]1OC(C(C)=O)[C@H](C)[C@H](C)C1OC(=O)CCC(C)=O.

What is the InChIKey of [(2R,4S,5R)-6-acetyl-2-[(3R,4R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] 4-oxopentanoate?

The InChIKey is OHVITONTSXXTLG-OKJVEGGGSA-N. The full InChI is InChI=1S/C28H49N3O8Si/c1-12-20-24(18(5)22(30-31-29)26(35-20)39-40(10,11)28(7,8)9)38-27-25(36-21(34)14-13-15(2)32)17(4)16(3)23(37-27)19(6)33/h16-18,20,22-27H,12-14H2,1-11H3/t16-,17+,18-,20?,22?,23?,24-,25?,26+,27+/m1/s1.

What are the key properties of [(2R,4S,5R)-6-acetyl-2-[(3R,4R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] 4-oxopentanoate?

[(2R,4S,5R)-6-acetyl-2-[(3R,4R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] 4-oxopentanoate has a molecular weight of 583.80 g/mol, XLogP of 5.71, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-6-acetyl-2-[(3R,4R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 58242452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).