[(3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate

C26H35N3O7SSi — CID 11092937

About [(3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate

[(3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate (PubChem CID 11092937) has the molecular formula C26H35N3O7SSi and a molecular weight of 561.73 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [(3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate
• PubChem CID: 11092937
• Molecular Formula: C26H35N3O7SSi
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.20
• IUPAC Name: [(3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate
• SMILES: CC1(C)O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@](COS(C)(=O)=O)(N=[N+]=[N-])[C@@H]2O1
• InChI: InChI=1S/C26H35N3O7SSi/c1-24(2,3)38(19-13-9-7-10-14-19,20-15-11-8-12-16-20)33-17-21-26(28-29-27,18-32-37(6,30)31)22-23(34-21)36-25(4,5)35-22/h7-16,21-23H,17-18H2,1-6H3/t21-,22-,23+,26-/m1/s1
• InChIKey: OBLKERIZIOPRAA-KWNHSTDBSA-N
• XLogP: 3.46
• TPSA: 129.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [(3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate?

The IUPAC name of [(3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate (CID 11092937) is [(3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate.

What is the SMILES notation for [(3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate?

The canonical SMILES for [(3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate is CC1(C)O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@](COS(C)(=O)=O)(N=[N+]=[N-])[C@@H]2O1.

What is the InChIKey of [(3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate?

The InChIKey is OBLKERIZIOPRAA-KWNHSTDBSA-N. The full InChI is InChI=1S/C26H35N3O7SSi/c1-24(2,3)38(19-13-9-7-10-14-19,20-15-11-8-12-16-20)33-17-21-26(28-29-27,18-32-37(6,30)31)22-23(34-21)36-25(4,5)35-22/h7-16,21-23H,17-18H2,1-6H3/t21-,22-,23+,26-/m1/s1.

What are the key properties of [(3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate?

[(3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate has a molecular weight of 561.73 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate is sourced from PubChem (CID 11092937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).