methyl (2S,3S,4R,5R)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate

C25H53N3O6Si3 — CID 100984962

About methyl (2S,3S,4R,5R)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate

methyl (2S,3S,4R,5R)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate (PubChem CID 100984962) has the molecular formula C25H53N3O6Si3 and a molecular weight of 575.97 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4R,5R)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate
• PubChem CID: 100984962
• Molecular Formula: C25H53N3O6Si3
• Molecular Weight: 575.97 g/mol
• Exact Mass: 575.32
• IUPAC Name: methyl (2S,3S,4R,5R)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate
• SMILES: COC(=O)[C@@]1(N=[N+]=[N-])O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H53N3O6Si3/c1-22(2,3)35(11,12)31-17-18-19(33-36(13,14)23(4,5)6)20(34-37(15,16)24(7,8)9)25(32-18,27-28-26)21(29)30-10/h18-20H,17H2,1-16H3/t18-,19-,20+,25+/m1/s1
• InChIKey: XBECQAJIPSYNGS-PUFAWVJESA-N
• XLogP: 7.37
• TPSA: 111.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.97
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 methyl (2S,3S,4R,5R)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4R,5R)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate (CID 100984962) is methyl (2S,3S,4R,5R)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4R,5R)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4R,5R)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate is COC(=O)[C@@]1(N=[N+]=[N-])O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2S,3S,4R,5R)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate?

The InChIKey is XBECQAJIPSYNGS-PUFAWVJESA-N. The full InChI is InChI=1S/C25H53N3O6Si3/c1-22(2,3)35(11,12)31-17-18-19(33-36(13,14)23(4,5)6)20(34-37(15,16)24(7,8)9)25(32-18,27-28-26)21(29)30-10/h18-20H,17H2,1-16H3/t18-,19-,20+,25+/m1/s1.

What are the key properties of methyl (2S,3S,4R,5R)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate?

methyl (2S,3S,4R,5R)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate has a molecular weight of 575.97 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4R,5R)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate is sourced from PubChem (CID 100984962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).