[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-tri(propan-2-yl)silylsulfanyloxan-2-yl]methyl acetate

C21H37N3O7SSi — CID 140942870

About [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-tri(propan-2-yl)silylsulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-tri(propan-2-yl)silylsulfanyloxan-2-yl]methyl acetate (PubChem CID 140942870) has the molecular formula C21H37N3O7SSi and a molecular weight of 503.69 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-tri(propan-2-yl)silylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-tri(propan-2-yl)silylsulfanyloxan-2-yl]methyl acetate
• PubChem CID: 140942870
• Molecular Formula: C21H37N3O7SSi
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.21
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-tri(propan-2-yl)silylsulfanyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](S[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
• InChI: InChI=1S/C21H37N3O7SSi/c1-11(2)33(12(3)4,13(5)6)32-21-20(30-16(9)27)18(23-24-22)19(29-15(8)26)17(31-21)10-28-14(7)25/h11-13,17-21H,10H2,1-9H3/t17-,18+,19+,20-,21+/m1/s1
• InChIKey: MYXXFVQNCGONAG-IFLJBQAJSA-N
• XLogP: 4.73
• TPSA: 136.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	4.73
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': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-tri(propan-2-yl)silylsulfanyloxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-tri(propan-2-yl)silylsulfanyloxan-2-yl]methyl acetate (CID 140942870) is [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-tri(propan-2-yl)silylsulfanyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-tri(propan-2-yl)silylsulfanyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-tri(propan-2-yl)silylsulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](S[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-tri(propan-2-yl)silylsulfanyloxan-2-yl]methyl acetate?

The InChIKey is MYXXFVQNCGONAG-IFLJBQAJSA-N. The full InChI is InChI=1S/C21H37N3O7SSi/c1-11(2)33(12(3)4,13(5)6)32-21-20(30-16(9)27)18(23-24-22)19(29-15(8)26)17(31-21)10-28-14(7)25/h11-13,17-21H,10H2,1-9H3/t17-,18+,19+,20-,21+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-tri(propan-2-yl)silylsulfanyloxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-tri(propan-2-yl)silylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 503.69 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-tri(propan-2-yl)silylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 140942870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).